ethyl 4-[(2-chlorophenyl)methyl]-1-(thiophene-3-carbonyl)piperidine-4-carboxylate

• ChemBase编号: 854207
• 分子式: C20H22ClNO3S
• 平均质量: 391.91158
• 单一同位素质量: 391.10089225
• SMILES: C(=O)(c1cscc1)N1CCC(C(=O)OCC)(Cc2c(Cl)cccc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)c1ccsc1)Cc1ccccc1Cl
• InChI: InChI=1S/C20H22ClNO3S/c1-2-25-19(24)20(13-15-5-3-4-6-17(15)21)8-10-22(11-9-20)18(23)16-7-12-26-14-16/h3-7,12,14H,2,8-11,13H2,1H3
• InChIKey: HSOQOYYEPYSJMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(2-chlorophenyl)methyl]-1-(thiophene-3-carbonyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-[(2-chlorophenyl)methyl]-1-(thiophene-3-carbonyl)piperidine-4-carboxylate
• 别名: ethyl 4-(2-chlorobenzyl)-1-(3-thienylcarbonyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.3659244
• LogD (pH = 7.4): 4.3659244
• Log P: 4.3659244
• 摩尔折射率: 103.937 cm^3
• 极化性: 39.930115 Å^3
• 极化表面积: 46.61 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: 0
• Log P: 3.76
• LOG S: -4.71
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 4