N-(2,5-dimethoxyphenyl)-3-(thiophene-2-sulfonamidomethyl)piperidine-1-carboxamide

• ChemBase编号: 346039
• 分子式: C19H25N3O5S2
• 平均质量: 439.5489
• 单一同位素质量: 439.12356292
• SMILES: S(=O)(=O)(c1sccc1)NCC1CN(C(=O)Nc2cc(ccc2OC)OC)CCC1
• Canonical SMILES: COc1ccc(cc1NC(=O)N1CCCC(C1)CNS(=O)(=O)c1cccs1)OC
• InChI: InChI=1S/C19H25N3O5S2/c1-26-15-7-8-17(27-2)16(11-15)21-19(23)22-9-3-5-14(13-22)12-20-29(24,25)18-6-4-10-28-18/h4,6-8,10-11,14,20H,3,5,9,12-13H2,1-2H3,(H,21,23)
• InChIKey: HLVSSVRNJUXEJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,5-dimethoxyphenyl)-3-(thiophene-2-sulfonamidomethyl)piperidine-1-carboxamide
• IUPAC传统名: N-(2,5-dimethoxyphenyl)-3-(thiophene-2-sulfonamidomethyl)piperidine-1-carboxamide
• 别名: N-(2,5-dimethoxyphenyl)-3-{[(2-thienylsulfonyl)amino]methyl}-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 8.7979145
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0974112
• LogD (pH = 7.4): 2.0825448
• Log P: 2.097605
• 摩尔折射率: 111.878 cm^3
• 极化性: 43.51099 Å^3
• 极化表面积: 96.97 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: 6
• 质子供体: 2
• Log P: 2.12
• LOG S: -4.42
• 极化表面积: 96.97 Å^2
• 可自由旋转的化学键: 4