ethyl 4-[(4-chlorophenyl)methyl]-1-[(2-methoxy-5-methylphenyl)carbamoyl]piperidine-4-carboxylate

• ChemBase编号: 522887
• 分子式: C24H29ClN2O4
• 平均质量: 444.95106
• 单一同位素质量: 444.1815851
• SMILES: C(=O)(N1CCC(C(=O)OCC)(Cc2ccc(Cl)cc2)CC1)Nc1c(ccc(c1)C)OC
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)Nc1cc(C)ccc1OC)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C24H29ClN2O4/c1-4-31-22(28)24(16-18-6-8-19(25)9-7-18)11-13-27(14-12-24)23(29)26-20-15-17(2)5-10-21(20)30-3/h5-10,15H,4,11-14,16H2,1-3H3,(H,26,29)
• InChIKey: RNQGDDKDDQAAQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(4-chlorophenyl)methyl]-1-[(2-methoxy-5-methylphenyl)carbamoyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-[(4-chlorophenyl)methyl]-1-[(2-methoxy-5-methylphenyl)carbamoyl]piperidine-4-carboxylate
• 别名: ethyl 4-(4-chlorobenzyl)-1-{[(2-methoxy-5-methylphenyl)amino]carbonyl}-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 11.888441
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.994757
• LogD (pH = 7.4): 4.994744
• Log P: 4.994757
• 摩尔折射率: 122.7969 cm^3
• 极化性: 46.86707 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: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.64
• LOG S: -6.02
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 4