4-phenyl-N-{[1-(pyrimidin-2-ylmethyl)piperidin-3-yl]methyl}benzamide

• ChemBase ID: 680442
• Molecular Formular: C24H26N4O
• Molecular Mass: 386.48944
• Monoisotopic Mass: 386.21066147
• SMILES: C(=O)(NCC1CN(Cc2ncccn2)CCC1)c1ccc(cc1)c1ccccc1
• Canonical SMILES: O=C(c1ccc(cc1)c1ccccc1)NCC1CCCN(C1)Cc1ncccn1
• InChI: InChI=1S/C24H26N4O/c29-24(22-11-9-21(10-12-22)20-7-2-1-3-8-20)27-16-19-6-4-15-28(17-19)18-23-25-13-5-14-26-23/h1-3,5,7-14,19H,4,6,15-18H2,(H,27,29)
• InChIKey: NVMPGWPSRXAXGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-N-{[1-(pyrimidin-2-ylmethyl)piperidin-3-yl]methyl}benzamide
• IUPAC Traditional name: 4-phenyl-N-{[1-(pyrimidin-2-ylmethyl)piperidin-3-yl]methyl}benzamide
• Synonyms: N-{[1-(pyrimidin-2-ylmethyl)piperidin-3-yl]methyl}biphenyl-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.915756
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5717068
• LogD (pH = 7.4): 3.3852494
• Log P: 3.4169254
• Molar Refractivity: 116.1272 cm^3
• Polarizability: 45.646667 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.21
• LOG S: -4.76
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 6