methyl 4-{[(1-{4-[(benzylcarbamoyl)methyl]phenyl}piperidin-4-yl)amino]methyl}benzoate

• ChemBase编号: 380661
• 分子式: C29H33N3O3
• 平均质量: 471.59062
• 单一同位素质量: 471.25219193
• SMILES: N1(c2ccc(CC(=O)NCc3ccccc3)cc2)CCC(NCc2ccc(C(=O)OC)cc2)CC1
• Canonical SMILES: COC(=O)c1ccc(cc1)CNC1CCN(CC1)c1ccc(cc1)CC(=O)NCc1ccccc1
• InChI: InChI=1S/C29H33N3O3/c1-35-29(34)25-11-7-24(8-12-25)20-30-26-15-17-32(18-16-26)27-13-9-22(10-14-27)19-28(33)31-21-23-5-3-2-4-6-23/h2-14,26,30H,15-21H2,1H3,(H,31,33)
• InChIKey: KKITZFPPHZYECM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[(1-{4-[(benzylcarbamoyl)methyl]phenyl}piperidin-4-yl)amino]methyl}benzoate
• IUPAC传统名: methyl 4-{[(1-{4-[(benzylcarbamoyl)methyl]phenyl}piperidin-4-yl)amino]methyl}benzoate
• 别名: methyl 4-{[(1-{4-[2-(benzylamino)-2-oxoethyl]phenyl}-4-piperidinyl)amino]methyl}benzoate

理论计算性质

JChem

• Acid pKa: 15.764982
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0542672
• LogD (pH = 7.4): 2.1879106
• Log P: 4.2319527
• 摩尔折射率: 139.92 cm^3
• 极化性: 53.658485 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.23
• LOG S: -6.52
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 9