ethyl 3-benzyl-1-[(2-chloro-6-methylphenyl)carbamoyl]piperidine-3-carboxylate

• ChemBase编号: 713959
• 分子式: C23H27ClN2O3
• 平均质量: 414.92508
• 单一同位素质量: 414.17102041
• SMILES: C1(CN(C(=O)Nc2c(Cl)cccc2C)CCC1)(C(=O)OCC)Cc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)Nc1c(C)cccc1Cl)Cc1ccccc1
• InChI: InChI=1S/C23H27ClN2O3/c1-3-29-21(27)23(15-18-10-5-4-6-11-18)13-8-14-26(16-23)22(28)25-20-17(2)9-7-12-19(20)24/h4-7,9-12H,3,8,13-16H2,1-2H3,(H,25,28)
• InChIKey: MQWKTQYQVXMYQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-benzyl-1-[(2-chloro-6-methylphenyl)carbamoyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-benzyl-1-[(2-chloro-6-methylphenyl)carbamoyl]piperidine-3-carboxylate
• 别名: ethyl 3-benzyl-1-{[(2-chloro-6-methylphenyl)amino]carbonyl}-3-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 12.1514
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.308336
• LogD (pH = 7.4): 5.3083286
• Log P: 5.308336
• 摩尔折射率: 116.1797 cm^3
• 极化性: 44.35291 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.69
• LOG S: -5.71
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4