ethyl 1-[(3-chloro-4-methoxyphenyl)carbamoyl]-4-(2-phenylethyl)piperidine-4-carboxylate

• ChemBase编号: 376247
• 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)(CC1)CCc1ccccc1)Nc1cc(c(cc1)OC)Cl
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)Nc1ccc(c(c1)Cl)OC)CCc1ccccc1
• InChI: InChI=1S/C24H29ClN2O4/c1-3-31-22(28)24(12-11-18-7-5-4-6-8-18)13-15-27(16-14-24)23(29)26-19-9-10-21(30-2)20(25)17-19/h4-10,17H,3,11-16H2,1-2H3,(H,26,29)
• InChIKey: NEBZGSVWEVVXNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(3-chloro-4-methoxyphenyl)carbamoyl]-4-(2-phenylethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[(3-chloro-4-methoxyphenyl)carbamoyl]-4-(2-phenylethyl)piperidine-4-carboxylate
• 别名: ethyl 1-{[(3-chloro-4-methoxyphenyl)amino]carbonyl}-4-(2-phenylethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 13.695111
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.9259043
• LogD (pH = 7.4): 4.9259043
• Log P: 4.9259043
• 摩尔折射率: 122.3567 cm^3
• 极化性: 46.965508 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.51
• LOG S: -6.77
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5