1-benzyl-3-{[1-(pyridin-2-ylmethyl)piperidin-3-yl]methyl}urea

• ChemBase ID: 458577
• Molecular Formular: C20H26N4O
• Molecular Mass: 338.44664
• Monoisotopic Mass: 338.21066147
• SMILES: C(=O)(NCC1CN(Cc2ncccc2)CCC1)NCc1ccccc1
• Canonical SMILES: O=C(NCc1ccccc1)NCC1CCCN(C1)Cc1ccccn1
• InChI: InChI=1S/C20H26N4O/c25-20(22-13-17-7-2-1-3-8-17)23-14-18-9-6-12-24(15-18)16-19-10-4-5-11-21-19/h1-5,7-8,10-11,18H,6,9,12-16H2,(H2,22,23,25)
• InChIKey: GSRNLNRPRUKITB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-3-{[1-(pyridin-2-ylmethyl)piperidin-3-yl]methyl}urea
• IUPAC Traditional name: 1-benzyl-3-{[1-(pyridin-2-ylmethyl)piperidin-3-yl]methyl}urea
• Synonyms: N-benzyl-N'-{[1-(pyridin-2-ylmethyl)piperidin-3-yl]methyl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.930347
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.10369217
• LogD (pH = 7.4): 1.5486077
• Log P: 1.9252275
• Molar Refractivity: 99.6524 cm^3
• Polarizability: 38.742233 Å^3
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.53
• LOG S: -1.68
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 6