ethyl 4-[(4-chlorophenyl)methyl]-1-{spiro[2.4]heptane-1-carbonyl}piperidine-4-carboxylate

• ChemBase编号: 491846
• 分子式: C23H30ClNO3
• 平均质量: 403.9422
• 单一同位素质量: 403.19142151
• SMILES: C1(C2(C1)CCCC2)C(=O)N1CCC(C(=O)OCC)(Cc2ccc(Cl)cc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)C1CC21CCCC2)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C23H30ClNO3/c1-2-28-21(27)23(15-17-5-7-18(24)8-6-17)11-13-25(14-12-23)20(26)19-16-22(19)9-3-4-10-22/h5-8,19H,2-4,9-16H2,1H3
• InChIKey: UTMQKGVUKMQXMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(4-chlorophenyl)methyl]-1-{spiro[2.4]heptane-1-carbonyl}piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-[(4-chlorophenyl)methyl]-1-{spiro[2.4]heptane-1-carbonyl}piperidine-4-carboxylate
• 别名: ethyl 4-(4-chlorobenzyl)-1-(spiro[2.4]hept-1-ylcarbonyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.5235796
• LogD (pH = 7.4): 4.523582
• Log P: 4.523582
• 摩尔折射率: 109.9834 cm^3
• 极化性: 43.29103 Å^3
• 极化表面积: 46.61 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: 3
• 质子供体: 0
• Log P: 3.96
• LOG S: -4.48
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 4