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1-(4,7-dimethylquinazolin-2-yl)-N-{[3-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxamide
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ChemBase ID:
320842
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Molecular Formular:
C24H25F3N4O
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Molecular Mass:
442.4767096
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Monoisotopic Mass:
442.1980461
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SMILES and InChIs
SMILES:
c1(nc2c(c(n1)C)ccc(c2)C)N1CCC(C(=O)NCc2cc(C(F)(F)F)ccc2)CC1
Canonical SMILES:
O=C(C1CCN(CC1)c1nc(C)c2c(n1)cc(cc2)C)NCc1cccc(c1)C(F)(F)F
InChI:
InChI=1S/C24H25F3N4O/c1-15-6-7-20-16(2)29-23(30-21(20)12-15)31-10-8-18(9-11-31)22(32)28-14-17-4-3-5-19(13-17)24(25,26)27/h3-7,12-13,18H,8-11,14H2,1-2H3,(H,28,32)
InChIKey:
PTOMGFKBHDCCCT-UHFFFAOYSA-N
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Cite this record
CBID:320842 http://www.chembase.cn/molecule-320842.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-(4,7-dimethylquinazolin-2-yl)-N-{[3-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxamide
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IUPAC Traditional name
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1-(4,7-dimethylquinazolin-2-yl)-N-{[3-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxamide
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Synonyms
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1-(4,7-dimethyl-2-quinazolinyl)-N-[3-(trifluoromethyl)benzyl]-4-piperidinecarboxamide
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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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13.889877
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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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LogD (pH = 5.5)
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4.784175
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LogD (pH = 7.4)
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4.9463224
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Log P
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4.9488497
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Molar Refractivity
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118.4949 cm3
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Polarizability
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44.612164 Å3
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Polar Surface Area
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58.12 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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true
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H Acceptors
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3
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H Donor
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1
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Log P
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4.68
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LOG S
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-7.86
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Polar Surface Area
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58.12 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