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

• ChemBase编号: 662449
• 分子式: C24H26ClNO4
• 平均质量: 427.92054
• 单一同位素质量: 427.155036
• SMILES: C1(CN(C(=O)c2ccc(C(=O)C)cc2)CCC1)(C(=O)OCC)Cc1cc(Cl)ccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1ccc(cc1)C(=O)C)Cc1cccc(c1)Cl
• InChI: InChI=1S/C24H26ClNO4/c1-3-30-23(29)24(15-18-6-4-7-21(25)14-18)12-5-13-26(16-24)22(28)20-10-8-19(9-11-20)17(2)27/h4,6-11,14H,3,5,12-13,15-16H2,1-2H3
• InChIKey: RBKMFACZGDEXQE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.864982
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.2990375
• LogD (pH = 7.4): 4.2990375
• Log P: 4.2990375
• 摩尔折射率: 117.08 cm^3
• 极化性: 44.97432 Å^3
• 极化表面积: 63.68 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: 4.68
• LOG S: -3.92
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 5