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1-{4-[5-(2-methylphenyl)-2-(pyridin-3-yl)pyrimidin-4-yl]piperidin-1-yl}-4-phenylbutan-1-one
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ChemBase ID:
340794
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Molecular Formular:
C31H32N4O
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Molecular Mass:
476.61198
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Monoisotopic Mass:
476.25761166
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SMILES and InChIs
SMILES:
n1c(c(c2c(C)cccc2)cnc1c1cnccc1)C1CCN(C(=O)CCCc2ccccc2)CC1
Canonical SMILES:
O=C(N1CCC(CC1)c1nc(ncc1c1ccccc1C)c1cccnc1)CCCc1ccccc1
InChI:
InChI=1S/C31H32N4O/c1-23-9-5-6-14-27(23)28-22-33-31(26-13-8-18-32-21-26)34-30(28)25-16-19-35(20-17-25)29(36)15-7-12-24-10-3-2-4-11-24/h2-6,8-11,13-14,18,21-22,25H,7,12,15-17,19-20H2,1H3
InChIKey:
VCLJOLYFOYTNMX-UHFFFAOYSA-N
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Cite this record
CBID:340794 http://www.chembase.cn/molecule-340794.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-{4-[5-(2-methylphenyl)-2-(pyridin-3-yl)pyrimidin-4-yl]piperidin-1-yl}-4-phenylbutan-1-one
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IUPAC Traditional name
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1-{4-[5-(2-methylphenyl)-2-(pyridin-3-yl)pyrimidin-4-yl]piperidin-1-yl}-4-phenylbutan-1-one
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Synonyms
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5-(2-methylphenyl)-4-[1-(4-phenylbutanoyl)-4-piperidinyl]-2-(3-pyridinyl)pyrimidine
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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)
H Acceptors
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4
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H Donor
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0
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LogD (pH = 5.5)
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5.896929
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LogD (pH = 7.4)
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5.9055314
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Log P
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5.9056425
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Molar Refractivity
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154.6668 cm3
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Polarizability
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57.38722 Å3
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Polar Surface Area
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58.98 Å2
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Rotatable Bonds
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7
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Lipinski's Rule of Five
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false
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H Acceptors
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4
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H Donor
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0
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Log P
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3.91
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LOG S
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-7.12
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Polar Surface Area
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58.98 Å2
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Rotatable Bonds
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7
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent