ethyl 4-[(4-chlorophenyl)methyl]-1-(3-methoxybenzoyl)piperidine-4-carboxylate

• ChemBase编号: 617020
• 分子式: C23H26ClNO4
• 平均质量: 415.90984
• 单一同位素质量: 415.155036
• SMILES: C(=O)(N1CCC(C(=O)OCC)(Cc2ccc(Cl)cc2)CC1)c1cc(OC)ccc1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)c1cccc(c1)OC)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C23H26ClNO4/c1-3-29-22(27)23(16-17-7-9-19(24)10-8-17)11-13-25(14-12-23)21(26)18-5-4-6-20(15-18)28-2/h4-10,15H,3,11-14,16H2,1-2H3
• InChIKey: CHPGJJCHISTQQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(4-chlorophenyl)methyl]-1-(3-methoxybenzoyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-[(4-chlorophenyl)methyl]-1-(3-methoxybenzoyl)piperidine-4-carboxylate
• 别名: ethyl 4-(4-chlorobenzyl)-1-(3-methoxybenzoyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.427811
• LogD (pH = 7.4): 4.427811
• Log P: 4.427811
• 摩尔折射率: 113.2944 cm^3
• 极化性: 43.756912 Å^3
• 极化表面积: 55.84 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: 0
• Log P: 4.21
• LOG S: -4.46
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 4