ethyl 3-[(3-chlorophenyl)methyl]-1-(2,3-dimethoxybenzoyl)piperidine-3-carboxylate

• ChemBase编号: 641177
• 分子式: C24H28ClNO5
• 平均质量: 445.93582
• 单一同位素质量: 445.16560068
• SMILES: C(=O)(c1c(c(OC)ccc1)OC)N1CC(C(=O)OCC)(Cc2cc(Cl)ccc2)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1cccc(c1OC)OC)Cc1cccc(c1)Cl
• InChI: InChI=1S/C24H28ClNO5/c1-4-31-23(28)24(15-17-8-5-9-18(25)14-17)12-7-13-26(16-24)22(27)19-10-6-11-20(29-2)21(19)30-3/h5-6,8-11,14H,4,7,12-13,15-16H2,1-3H3
• InChIKey: IQGMHSJKEPQWAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(3-chlorophenyl)methyl]-1-(2,3-dimethoxybenzoyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(3-chlorophenyl)methyl]-1-(2,3-dimethoxybenzoyl)piperidine-3-carboxylate
• 别名: ethyl 3-(3-chlorobenzyl)-1-(2,3-dimethoxybenzoyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.4260473
• LogD (pH = 7.4): 4.4260473
• Log P: 4.4260473
• 摩尔折射率: 119.6036 cm^3
• 极化性: 46.29484 Å^3
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.87
• LOG S: -3.02
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 4