1-[(1-benzylpiperidin-3-yl)methyl]-3-(3-cyano-4-methoxyphenyl)urea

• ChemBase ID: 340053
• Molecular Formular: C22H26N4O2
• Molecular Mass: 378.46744
• Monoisotopic Mass: 378.20557609
• 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-benzylpiperidin-3-yl)methyl]-3-(3-cyano-4-methoxyphenyl)urea
• IUPAC Traditional name: 1-[(1-benzylpiperidin-3-yl)methyl]-3-(3-cyano-4-methoxyphenyl)urea
• Synonyms: N-[(1-benzylpiperidin-3-yl)methyl]-N'-(3-cyano-4-methoxyphenyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.828644
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.1307877
• LogD (pH = 7.4): 1.4779449
• Log P: 3.0529485
• Molar Refractivity: 111.4621 cm^3
• Polarizability: 42.131214 Å^3
• Polar Surface Area: 77.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.41
• LOG S: -5.14
• Polar Surface Area: 77.39 Å^2
• Rotatable Bonds: 6