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[1-(1-{4-methyl-6H,7H,8H-cyclopenta[g]quinazolin-2-yl}piperidine-4-carbonyl)piperidin-4-yl](phenyl)methanol
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ChemBase ID:
321492
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Molecular Formular:
C30H36N4O2
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Molecular Mass:
484.63244
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Monoisotopic Mass:
484.28382641
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SMILES and InChIs
SMILES:
c1(nc2c(c(n1)C)cc1c(c2)CCC1)N1CCC(C(=O)N2CCC(C(c3ccccc3)O)CC2)CC1
Canonical SMILES:
O=C(N1CCC(CC1)C(c1ccccc1)O)C1CCN(CC1)c1nc(C)c2c(n1)cc1c(c2)CCC1
InChI:
InChI=1S/C30H36N4O2/c1-20-26-18-24-8-5-9-25(24)19-27(26)32-30(31-20)34-16-12-23(13-17-34)29(36)33-14-10-22(11-15-33)28(35)21-6-3-2-4-7-21/h2-4,6-7,18-19,22-23,28,35H,5,8-17H2,1H3
InChIKey:
KMKFHQUSBOPUMS-UHFFFAOYSA-N
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Cite this record
CBID:321492 http://www.chembase.cn/molecule-321492.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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[1-(1-{4-methyl-6H,7H,8H-cyclopenta[g]quinazolin-2-yl}piperidine-4-carbonyl)piperidin-4-yl](phenyl)methanol
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IUPAC Traditional name
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[1-(1-{4-methyl-6H,7H,8H-cyclopenta[g]quinazolin-2-yl}piperidine-4-carbonyl)piperidin-4-yl](phenyl)methanol
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Synonyms
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(1-{[1-(4-methyl-7,8-dihydro-6H-cyclopenta[g]quinazolin-2-yl)-4-piperidinyl]carbonyl}-4-piperidinyl)(phenyl)methanol
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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14.222542
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H Acceptors
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5
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H Donor
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1
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LogD (pH = 5.5)
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4.457191
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LogD (pH = 7.4)
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4.624739
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Log P
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4.627369
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Molar Refractivity
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143.4704 cm3
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Polarizability
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55.659256 Å3
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Polar Surface Area
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69.56 Å2
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Rotatable Bonds
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4
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Lipinski's Rule of Five
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true
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H Acceptors
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4
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H Donor
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1
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Log P
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3.52
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LOG S
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-7.42
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Polar Surface Area
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69.56 Å2
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Rotatable Bonds
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4
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent