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

• ChemBase编号: 376957
• 分子式: C23H29N3O3
• 平均质量: 395.49466
• 单一同位素质量: 395.2208918
• SMILES: C(=O)(c1c(cc(cc1)C)C)Nc1ccc(N2CCC(NCC(=O)OC)CC2)cc1
• Canonical SMILES: COC(=O)CNC1CCN(CC1)c1ccc(cc1)NC(=O)c1ccc(cc1C)C
• InChI: InChI=1S/C23H29N3O3/c1-16-4-9-21(17(2)14-16)23(28)25-19-5-7-20(8-6-19)26-12-10-18(11-13-26)24-15-22(27)29-3/h4-9,14,18,24H,10-13,15H2,1-3H3,(H,25,28)
• InChIKey: GRHZJECDLGMHSQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.943506
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3899436
• LogD (pH = 7.4): 3.4118567
• Log P: 3.4676528
• 摩尔折射率: 117.1126 cm^3
• 极化性: 43.89844 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.94
• LOG S: -5.35
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6