ethyl 3-[(2-methylphenyl)methyl]-1-(thiophene-3-sulfonyl)piperidine-3-carboxylate

• ChemBase编号: 444737
• 分子式: C20H25NO4S2
• 平均质量: 407.5468
• 单一同位素质量: 407.12250029
• SMILES: S(=O)(=O)(N1CC(C(=O)OCC)(Cc2c(C)cccc2)CCC1)c1ccsc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)S(=O)(=O)c1ccsc1)Cc1ccccc1C
• InChI: InChI=1S/C20H25NO4S2/c1-3-25-19(22)20(13-17-8-5-4-7-16(17)2)10-6-11-21(15-20)27(23,24)18-9-12-26-14-18/h4-5,7-9,12,14H,3,6,10-11,13,15H2,1-2H3
• InChIKey: LYMRQQBNMBIWSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(2-methylphenyl)methyl]-1-(thiophene-3-sulfonyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(2-methylphenyl)methyl]-1-(thiophene-3-sulfonyl)piperidine-3-carboxylate
• 别名: ethyl 3-(2-methylbenzyl)-1-(3-thienylsulfonyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.1865993
• LogD (pH = 7.4): 4.1865993
• Log P: 4.1865993
• 摩尔折射率: 107.0989 cm^3
• 极化性: 42.27139 Å^3
• 极化表面积: 63.68 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: 5
• 质子供体: 0
• Log P: 4.99
• LOG S: -3.44
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 4