ethyl 4-[(4-chlorophenyl)methyl]-1-[2-(dimethylamino)benzoyl]piperidine-4-carboxylate

• ChemBase编号: 578051
• 分子式: C24H29ClN2O3
• 平均质量: 428.95166
• 单一同位素质量: 428.18667048
• SMILES: c1(C(=O)N2CCC(C(=O)OCC)(Cc3ccc(Cl)cc3)CC2)c(N(C)C)cccc1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)c1ccccc1N(C)C)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C24H29ClN2O3/c1-4-30-23(29)24(17-18-9-11-19(25)12-10-18)13-15-27(16-14-24)22(28)20-7-5-6-8-21(20)26(2)3/h5-12H,4,13-17H2,1-3H3
• InChIKey: ZLGSZDHFTZGCEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(4-chlorophenyl)methyl]-1-[2-(dimethylamino)benzoyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-[(4-chlorophenyl)methyl]-1-[2-(dimethylamino)benzoyl]piperidine-4-carboxylate
• 别名: ethyl 4-(4-chlorobenzyl)-1-[2-(dimethylamino)benzoyl]-4-piperidinecarboxylate

理论计算性质

Provided by Chembridge

• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0
• Log P: 4.46
• LOG S: -5.04

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.693191
• LogD (pH = 7.4): 4.693522
• Log P: 4.6935263
• 摩尔折射率: 121.2598 cm^3
• 极化性: 46.052914 Å^3
• 极化表面积: 49.85 Å^2