methyl 1-(2-{[(3-chlorophenyl)methyl]carbamoyl}ethyl)piperidine-4-carboxylate

• ChemBase编号: 712283
• 分子式: C17H23ClN2O3
• 平均质量: 338.82912
• 单一同位素质量: 338.13972029
• SMILES: C(=O)(C1CCN(CCC(=O)NCc2cc(Cl)ccc2)CC1)OC
• Canonical SMILES: COC(=O)C1CCN(CC1)CCC(=O)NCc1cccc(c1)Cl
• InChI: InChI=1S/C17H23ClN2O3/c1-23-17(22)14-5-8-20(9-6-14)10-7-16(21)19-12-13-3-2-4-15(18)11-13/h2-4,11,14H,5-10,12H2,1H3,(H,19,21)
• InChIKey: ZBBHAIPABWWMFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-(2-{[(3-chlorophenyl)methyl]carbamoyl}ethyl)piperidine-4-carboxylate
• IUPAC传统名: methyl 1-(2-{[(3-chlorophenyl)methyl]carbamoyl}ethyl)piperidine-4-carboxylate
• 别名: methyl 1-{3-[(3-chlorobenzyl)amino]-3-oxopropyl}piperidine-4-carboxylate

理论计算性质

JChem

• Acid pKa: 14.725575
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9913916
• LogD (pH = 7.4): 0.76276374
• Log P: 1.8694215
• 摩尔折射率: 90.0594 cm^3
• 极化性: 35.24009 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: 4
• 质子供体: 1
• Log P: 2.1
• LOG S: -3.47
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7