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

• ChemBase编号: 748445
• 分子式: C20H22ClNO3S
• 平均质量: 391.91158
• 单一同位素质量: 391.10089225
• SMILES: C1(CN(C(=O)c2sccc2)CCC1)(C(=O)OCC)Cc1cc(Cl)ccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1cccs1)Cc1cccc(c1)Cl
• InChI: InChI=1S/C20H22ClNO3S/c1-2-25-19(24)20(13-15-6-3-7-16(21)12-15)9-5-10-22(14-20)18(23)17-8-4-11-26-17/h3-4,6-8,11-12H,2,5,9-10,13-14H2,1H3
• InChIKey: DHVHTGJKUCAFOA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.654271
• LogD (pH = 7.4): 4.654271
• Log P: 4.654271
• 摩尔折射率: 103.5671 cm^3
• 极化性: 39.933132 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: 4.75
• LOG S: -3.78
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 4