ethyl 1-[(3-acetylphenyl)carbamoyl]-3-[(3-chlorophenyl)methyl]piperidine-3-carboxylate

• ChemBase编号: 434273
• 分子式: C24H27ClN2O4
• 平均质量: 442.93518
• 单一同位素质量: 442.16593503
• SMILES: C1(CN(C(=O)Nc2cc(C(=O)C)ccc2)CCC1)(C(=O)OCC)Cc1cc(Cl)ccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)Nc1cccc(c1)C(=O)C)Cc1cccc(c1)Cl
• InChI: InChI=1S/C24H27ClN2O4/c1-3-31-22(29)24(15-18-7-4-9-20(25)13-18)11-6-12-27(16-24)23(30)26-21-10-5-8-19(14-21)17(2)28/h4-5,7-10,13-14H,3,6,11-12,15-16H2,1-2H3,(H,26,30)
• InChIKey: OZLWRIWPQUTJGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(3-acetylphenyl)carbamoyl]-3-[(3-chlorophenyl)methyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-[(3-acetylphenyl)carbamoyl]-3-[(3-chlorophenyl)methyl]piperidine-3-carboxylate
• 别名: ethyl 1-{[(3-acetylphenyl)amino]carbonyl}-3-(3-chlorobenzyl)-3-piperidinecarboxylate

理论计算性质

JChem

• LogD (pH = 7.4): 4.3525615
• Log P: 4.352562
• 摩尔折射率: 121.5413 cm^3
• 极化性: 46.3217 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.116693
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.352562

Provided by Chembridge

• Log P: 5.0
• LOG S: -6.6
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1