N-{[1-(4-methylbenzenesulfonyl)piperidin-3-yl]methyl}thiophene-2-carboxamide

• ChemBase编号: 520761
• 分子式: C18H22N2O3S2
• 平均质量: 378.50888
• 单一同位素质量: 378.10718457
• SMILES: S(=O)(=O)(N1CC(CNC(=O)c2sccc2)CCC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)N1CCCC(C1)CNC(=O)c1cccs1
• InChI: InChI=1S/C18H22N2O3S2/c1-14-6-8-16(9-7-14)25(22,23)20-10-2-4-15(13-20)12-19-18(21)17-5-3-11-24-17/h3,5-9,11,15H,2,4,10,12-13H2,1H3,(H,19,21)
• InChIKey: MNCHAXPWTZASAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(4-methylbenzenesulfonyl)piperidin-3-yl]methyl}thiophene-2-carboxamide
• IUPAC传统名: N-{[1-(4-methylbenzenesulfonyl)piperidin-3-yl]methyl}thiophene-2-carboxamide
• 别名: N-({1-[(4-methylphenyl)sulfonyl]-3-piperidinyl}methyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.156052
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8392878
• LogD (pH = 7.4): 2.8392878
• Log P: 2.8392878
• 摩尔折射率: 100.1557 cm^3
• 极化性: 38.815697 Å^3
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.02
• LOG S: -4.96
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 4