ethyl 1-(benzylcarbamoyl)-4-[(4-chlorophenyl)methyl]piperidine-4-carboxylate

• ChemBase编号: 782102
• 分子式: C23H27ClN2O3
• 平均质量: 414.92508
• 单一同位素质量: 414.17102041
• SMILES: C(=O)(N1CCC(C(=O)OCC)(Cc2ccc(Cl)cc2)CC1)NCc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)NCc1ccccc1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C23H27ClN2O3/c1-2-29-21(27)23(16-18-8-10-20(24)11-9-18)12-14-26(15-13-23)22(28)25-17-19-6-4-3-5-7-19/h3-11H,2,12-17H2,1H3,(H,25,28)
• InChIKey: OYZAREZWUKDLGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(benzylcarbamoyl)-4-[(4-chlorophenyl)methyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(benzylcarbamoyl)-4-[(4-chlorophenyl)methyl]piperidine-4-carboxylate
• 别名: ethyl 1-[(benzylamino)carbonyl]-4-(4-chlorobenzyl)-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.839067
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.3459115
• LogD (pH = 7.4): 4.3459115
• Log P: 4.3459115
• 摩尔折射率: 114.3467 cm^3
• 极化性: 44.42265 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 4.66
• LOG S: -5.76
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5