4-{4-[(2,2-diphenylethyl)amino]piperidin-1-yl}-N-(pyridin-3-ylmethyl)benzamide

• ChemBase编号: 688728
• 分子式: C32H34N4O
• 平均质量: 490.63856
• 单一同位素质量: 490.27326173
• SMILES: N1(c2ccc(C(=O)NCc3cnccc3)cc2)CCC(NCC(c2ccccc2)c2ccccc2)CC1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(CC1)NCC(c1ccccc1)c1ccccc1)NCc1cccnc1
• InChI: InChI=1S/C32H34N4O/c37-32(35-23-25-8-7-19-33-22-25)28-13-15-30(16-14-28)36-20-17-29(18-21-36)34-24-31(26-9-3-1-4-10-26)27-11-5-2-6-12-27/h1-16,19,22,29,31,34H,17-18,20-21,23-24H2,(H,35,37)
• InChIKey: KURDXKLAMUOWLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(2,2-diphenylethyl)amino]piperidin-1-yl}-N-(pyridin-3-ylmethyl)benzamide
• IUPAC传统名: 4-{4-[(2,2-diphenylethyl)amino]piperidin-1-yl}-N-(pyridin-3-ylmethyl)benzamide
• 别名: 4-{4-[(2,2-diphenylethyl)amino]-1-piperidinyl}-N-(3-pyridinylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.607462
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5163915
• LogD (pH = 7.4): 2.1157901
• Log P: 4.818076
• 摩尔折射率: 151.008 cm^3
• 极化性: 57.685463 Å^3
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.58
• LOG S: -7.34
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 9