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

• ChemBase编号: 708998
• 分子式: C24H25N3O
• 平均质量: 371.4748
• 单一同位素质量: 371.19976244
• SMILES: N1(CC(CNC(=O)c2ccc(cc2)c2ccccc2)CCC1)c1ccncc1
• Canonical SMILES: O=C(c1ccc(cc1)c1ccccc1)NCC1CCCN(C1)c1ccncc1
• InChI: InChI=1S/C24H25N3O/c28-24(22-10-8-21(9-11-22)20-6-2-1-3-7-20)26-17-19-5-4-16-27(18-19)23-12-14-25-15-13-23/h1-3,6-15,19H,4-5,16-18H2,(H,26,28)
• InChIKey: QKHGTZKPXCRWFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenyl-N-{[1-(pyridin-4-yl)piperidin-3-yl]methyl}benzamide
• IUPAC传统名: 4-phenyl-N-{[1-(pyridin-4-yl)piperidin-3-yl]methyl}benzamide
• 别名: N-[(1-pyridin-4-ylpiperidin-3-yl)methyl]biphenyl-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.915753
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9141607
• LogD (pH = 7.4): 3.057038
• Log P: 3.897199
• 摩尔折射率: 113.6812 cm^3
• 极化性: 44.320362 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.89
• LOG S: -5.23
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5