methyl 4-[({1-[4-(2,4-dimethylbenzamido)phenyl]piperidin-4-yl}amino)methyl]benzoate

• ChemBase编号: 758233
• 分子式: C29H33N3O3
• 平均质量: 471.59062
• 单一同位素质量: 471.25219193
• SMILES: C(=O)(c1c(cc(cc1)C)C)Nc1ccc(N2CCC(NCc3ccc(C(=O)OC)cc3)CC2)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)CNC1CCN(CC1)c1ccc(cc1)NC(=O)c1ccc(cc1C)C
• InChI: InChI=1S/C29H33N3O3/c1-20-4-13-27(21(2)18-20)28(33)31-25-9-11-26(12-10-25)32-16-14-24(15-17-32)30-19-22-5-7-23(8-6-22)29(34)35-3/h4-13,18,24,30H,14-17,19H2,1-3H3,(H,31,33)
• InChIKey: IAEIJXIJMAYDNS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.943507
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3988745
• LogD (pH = 7.4): 3.5277479
• Log P: 5.5717254
• 摩尔折射率: 142.8968 cm^3
• 极化性: 53.46951 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.82
• LOG S: -7.31
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7