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3-(4-hydroxyphenyl)-1-(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidin-1-yl)propan-1-one
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ChemBase ID:
360427
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Molecular Formular:
C21H28N4O2
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Molecular Mass:
368.47262
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Monoisotopic Mass:
368.22122616
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SMILES and InChIs
SMILES:
n12c(nnc1CCCCC2)C1CCN(C(=O)CCc2ccc(cc2)O)CC1
Canonical SMILES:
Oc1ccc(cc1)CCC(=O)N1CCC(CC1)c1nnc2n1CCCCC2
InChI:
InChI=1S/C21H28N4O2/c26-18-8-5-16(6-9-18)7-10-20(27)24-14-11-17(12-15-24)21-23-22-19-4-2-1-3-13-25(19)21/h5-6,8-9,17,26H,1-4,7,10-15H2
InChIKey:
PCYNBYCCWCRSPA-UHFFFAOYSA-N
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Cite this record
CBID:360427 http://www.chembase.cn/molecule-360427.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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3-(4-hydroxyphenyl)-1-(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidin-1-yl)propan-1-one
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IUPAC Traditional name
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3-(4-hydroxyphenyl)-1-(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidin-1-yl)propan-1-one
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Synonyms
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4-{3-oxo-3-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-1-piperidinyl]propyl}phenol
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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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9.505264
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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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2.1685874
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LogD (pH = 7.4)
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2.165752
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Log P
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2.1691332
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Molar Refractivity
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106.4057 cm3
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Polarizability
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39.995995 Å3
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Polar Surface Area
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71.25 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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2.13
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LOG S
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-3.13
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Polar Surface Area
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71.25 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