ethyl 1-(1-acetylpiperidine-4-carbonyl)-4-[(4-chlorophenyl)methyl]piperidine-4-carboxylate

• ChemBase编号: 542310
• 分子式: C23H31ClN2O4
• 平均质量: 434.95624
• 单一同位素质量: 434.19723516
• SMILES: C(=O)(N1CCC(C(=O)OCC)(Cc2ccc(Cl)cc2)CC1)C1CCN(C(=O)C)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)C1CCN(CC1)C(=O)C)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C23H31ClN2O4/c1-3-30-22(29)23(16-18-4-6-20(24)7-5-18)10-14-26(15-11-23)21(28)19-8-12-25(13-9-19)17(2)27/h4-7,19H,3,8-16H2,1-2H3
• InChIKey: MSVWZMQCHITVGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(1-acetylpiperidine-4-carbonyl)-4-[(4-chlorophenyl)methyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(1-acetylpiperidine-4-carbonyl)-4-[(4-chlorophenyl)methyl]piperidine-4-carboxylate
• 别名: ethyl 1-[(1-acetyl-4-piperidinyl)carbonyl]-4-(4-chlorobenzyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4448276
• LogD (pH = 7.4): 2.4448283
• Log P: 2.4448283
• 摩尔折射率: 116.1582 cm^3
• 极化性: 45.257164 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.83
• LOG S: -2.56
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 4