ethyl 4-[(4-chlorophenyl)methyl]-1-[(2-phenylethyl)carbamoyl]piperidine-4-carboxylate

• ChemBase编号: 481387
• 分子式: C24H29ClN2O3
• 平均质量: 428.95166
• 单一同位素质量: 428.18667048
• SMILES: C(=O)(N1CCC(C(=O)OCC)(Cc2ccc(Cl)cc2)CC1)NCCc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)NCCc1ccccc1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C24H29ClN2O3/c1-2-30-22(28)24(18-20-8-10-21(25)11-9-20)13-16-27(17-14-24)23(29)26-15-12-19-6-4-3-5-7-19/h3-11H,2,12-18H2,1H3,(H,26,29)
• InChIKey: YBEPWDZCMPYDOU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.047518
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.634573
• LogD (pH = 7.4): 4.634573
• Log P: 4.634573
• 摩尔折射率: 119.1017 cm^3
• 极化性: 46.26422 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 4.91
• LOG S: -6.21
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6