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

• ChemBase编号: 493223
• 分子式: C25H29NO6
• 平均质量: 439.50086
• 单一同位素质量: 439.19948765
• SMILES: C(=O)(N1CCC(C(=O)OCC)(Cc2ccc(cc2)OC)CC1)c1ccc(C(=O)OC)cc1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)c1ccc(cc1)C(=O)OC)Cc1ccc(cc1)OC
• InChI: InChI=1S/C25H29NO6/c1-4-32-24(29)25(17-18-5-11-21(30-2)12-6-18)13-15-26(16-14-25)22(27)19-7-9-20(10-8-19)23(28)31-3/h5-12H,4,13-17H2,1-3H3
• InChIKey: LACCGIXZFWTJEX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8272433
• LogD (pH = 7.4): 3.8272436
• Log P: 3.8272436
• 摩尔折射率: 120.5149 cm^3
• 极化性: 46.32073 Å^3
• 极化表面积: 82.14 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.3
• LOG S: -4.13
• 极化表面积: 82.14 Å^2
• 可自由旋转的化学键: 5