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1-[(1-benzylpiperidin-3-yl)methyl]-3-(3-cyano-4-methoxyphenyl)urea
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ChemBase ID:
340053
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Molecular Formular:
C22H26N4O2
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Molecular Mass:
378.46744
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Monoisotopic Mass:
378.20557609
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SMILES and InChIs
SMILES:
C(=O)(Nc1cc(C#N)c(cc1)OC)NCC1CN(Cc2ccccc2)CCC1
Canonical SMILES:
N#Cc1cc(ccc1OC)NC(=O)NCC1CCCN(C1)Cc1ccccc1
InChI:
InChI=1S/C22H26N4O2/c1-28-21-10-9-20(12-19(21)13-23)25-22(27)24-14-18-8-5-11-26(16-18)15-17-6-3-2-4-7-17/h2-4,6-7,9-10,12,18H,5,8,11,14-16H2,1H3,(H2,24,25,27)
InChIKey:
VPSYPRCOWADKSX-UHFFFAOYSA-N
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Cite this record
CBID:340053 http://www.chembase.cn/molecule-340053.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-[(1-benzylpiperidin-3-yl)methyl]-3-(3-cyano-4-methoxyphenyl)urea
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IUPAC Traditional name
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1-[(1-benzylpiperidin-3-yl)methyl]-3-(3-cyano-4-methoxyphenyl)urea
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Synonyms
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N-[(1-benzylpiperidin-3-yl)methyl]-N'-(3-cyano-4-methoxyphenyl)urea
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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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13.828644
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H Acceptors
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4
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H Donor
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2
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LogD (pH = 5.5)
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-0.1307877
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LogD (pH = 7.4)
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1.4779449
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Log P
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3.0529485
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Molar Refractivity
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111.4621 cm3
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Polarizability
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42.131214 Å3
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Polar Surface Area
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77.39 Å2
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Rotatable Bonds
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6
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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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2
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Log P
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3.41
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LOG S
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-5.14
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Polar Surface Area
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77.39 Å2
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Rotatable Bonds
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6
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent