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

• ChemBase编号: 387142
• 分子式: C17H23ClN2O3
• 平均质量: 338.82912
• 单一同位素质量: 338.13972029
• SMILES: N1(C(=O)OC)CCC(CC1)CCC(=O)NCc1cc(Cl)ccc1
• Canonical SMILES: COC(=O)N1CCC(CC1)CCC(=O)NCc1cccc(c1)Cl
• InChI: InChI=1S/C17H23ClN2O3/c1-23-17(22)20-9-7-13(8-10-20)5-6-16(21)19-12-14-3-2-4-15(18)11-14/h2-4,11,13H,5-10,12H2,1H3,(H,19,21)
• InChIKey: YNOKDFSAOSNGSR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.745763
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.487887
• LogD (pH = 7.4): 2.487887
• Log P: 2.487887
• 摩尔折射率: 89.5772 cm^3
• 极化性: 34.86059 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.9
• LOG S: -3.29
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6