ethyl 1-[(4-methoxy-2-methylphenyl)carbamoyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate

• ChemBase编号: 379951
• 分子式: C25H32N2O4
• 平均质量: 424.53258
• 单一同位素质量: 424.23620751
• SMILES: C1(CN(C(=O)Nc2c(cc(cc2)OC)C)CCC1)(C(=O)OCC)Cc1c(C)cccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)Nc1ccc(cc1C)OC)Cc1ccccc1C
• InChI: InChI=1S/C25H32N2O4/c1-5-31-23(28)25(16-20-10-7-6-9-18(20)2)13-8-14-27(17-25)24(29)26-22-12-11-21(30-4)15-19(22)3/h6-7,9-12,15H,5,8,13-14,16-17H2,1-4H3,(H,26,29)
• InChIKey: CLEGBEDUQUIUMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(4-methoxy-2-methylphenyl)carbamoyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-[(4-methoxy-2-methylphenyl)carbamoyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
• 别名: ethyl 1-{[(4-methoxy-2-methylphenyl)amino]carbonyl}-3-(2-methylbenzyl)-3-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.250815
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.0600414
• LogD (pH = 7.4): 5.0600414
• Log P: 5.0600414
• 摩尔折射率: 122.8793 cm^3
• 极化性: 46.75173 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.79
• LOG S: -5.37
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 4