ethyl 1-[4-(dimethylamino)benzoyl]-4-[(4-methoxyphenyl)methyl]piperidine-4-carboxylate

• ChemBase编号: 496357
• 分子式: C25H32N2O4
• 平均质量: 424.53258
• 单一同位素质量: 424.23620751
• SMILES: C(=O)(N1CCC(C(=O)OCC)(Cc2ccc(cc2)OC)CC1)c1ccc(N(C)C)cc1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)c1ccc(cc1)N(C)C)Cc1ccc(cc1)OC
• InChI: InChI=1S/C25H32N2O4/c1-5-31-24(29)25(18-19-6-12-22(30-4)13-7-19)14-16-27(17-15-25)23(28)20-8-10-21(11-9-20)26(2)3/h6-13H,5,14-18H2,1-4H3
• InChIKey: ZMUFZNXKPUNZAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[4-(dimethylamino)benzoyl]-4-[(4-methoxyphenyl)methyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[4-(dimethylamino)benzoyl]-4-[(4-methoxyphenyl)methyl]piperidine-4-carboxylate
• 别名: ethyl 1-[4-(dimethylamino)benzoyl]-4-(4-methoxybenzyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9278193
• LogD (pH = 7.4): 3.93176
• Log P: 3.9318104
• 摩尔折射率: 122.9182 cm^3
• 极化性: 46.702404 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.67
• LOG S: -4.49
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 4