methyl 4-[(4-{2-[(2,4-dimethoxyphenyl)carbamoyl]ethyl}piperidin-1-yl)methyl]benzoate

• ChemBase编号: 423615
• 分子式: C25H32N2O5
• 平均质量: 440.53198
• 单一同位素质量: 440.23112213
• SMILES: N(c1c(cc(cc1)OC)OC)C(=O)CCC1CCN(Cc2ccc(C(=O)OC)cc2)CC1
• Canonical SMILES: COc1ccc(c(c1)OC)NC(=O)CCC1CCN(CC1)Cc1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C25H32N2O5/c1-30-21-9-10-22(23(16-21)31-2)26-24(28)11-6-18-12-14-27(15-13-18)17-19-4-7-20(8-5-19)25(29)32-3/h4-5,7-10,16,18H,6,11-15,17H2,1-3H3,(H,26,28)
• InChIKey: FNIQJHAEQHYQNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[(4-{2-[(2,4-dimethoxyphenyl)carbamoyl]ethyl}piperidin-1-yl)methyl]benzoate
• IUPAC传统名: methyl 4-[(4-{2-[(2,4-dimethoxyphenyl)carbamoyl]ethyl}piperidin-1-yl)methyl]benzoate
• 别名: methyl 4-[(4-{3-[(2,4-dimethoxyphenyl)amino]-3-oxopropyl}-1-piperidinyl)methyl]benzoate

理论计算性质

JChem

• Acid pKa: 12.809437
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.60265344
• LogD (pH = 7.4): 2.2447166
• Log P: 3.7433598
• 摩尔折射率: 125.3877 cm^3
• 极化性: 47.945095 Å^3
• 极化表面积: 77.1 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: 6
• 质子供体: 1
• Log P: 3.63
• LOG S: -4.65
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 7