N-methyl-4-{[3-(thiophene-2-carbonyl)piperidin-1-yl]methyl}benzene-1-sulfonamide

• ChemBase编号: 658761
• 分子式: C18H22N2O3S2
• 平均质量: 378.50888
• 单一同位素质量: 378.10718457
• SMILES: S(=O)(=O)(c1ccc(CN2CC(C(=O)c3sccc3)CCC2)cc1)NC
• Canonical SMILES: CNS(=O)(=O)c1ccc(cc1)CN1CCCC(C1)C(=O)c1cccs1
• InChI: InChI=1S/C18H22N2O3S2/c1-19-25(22,23)16-8-6-14(7-9-16)12-20-10-2-4-15(13-20)18(21)17-5-3-11-24-17/h3,5-9,11,15,19H,2,4,10,12-13H2,1H3
• InChIKey: QMPYOAQLCOITNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-{[3-(thiophene-2-carbonyl)piperidin-1-yl]methyl}benzene-1-sulfonamide
• IUPAC传统名: N-methyl-4-{[3-(thiophene-2-carbonyl)piperidin-1-yl]methyl}benzenesulfonamide
• 别名: N-methyl-4-{[3-(2-thienylcarbonyl)piperidin-1-yl]methyl}benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.175688
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1552
• LogD (pH = 7.4): 2.501315
• Log P: 2.640488
• 摩尔折射率: 100.5902 cm^3
• 极化性: 39.458225 Å^3
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.07
• LOG S: -2.72
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 5