N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}thiophene-2-sulfonamide

• ChemBase编号: 391052
• 分子式: C19H24N2O2S2
• 平均质量: 376.53606
• 单一同位素质量: 376.12792002
• SMILES: S(=O)(=O)(c1sccc1)NCC1CN(C2Cc3c(C2)cccc3)CCC1
• Canonical SMILES: O=S(=O)(c1cccs1)NCC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C19H24N2O2S2/c22-25(23,19-8-4-10-24-19)20-13-15-5-3-9-21(14-15)18-11-16-6-1-2-7-17(16)12-18/h1-2,4,6-8,10,15,18,20H,3,5,9,11-14H2
• InChIKey: DHWARMUQMMIYMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}thiophene-2-sulfonamide
• IUPAC传统名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}thiophene-2-sulfonamide
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}thiophene-2-sulfonamide

理论计算性质

JChem

• Acid pKa: 9.021658
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.37359586
• LogD (pH = 7.4): 2.0705123
• Log P: 2.8987145
• 摩尔折射率: 101.896 cm^3
• 极化性: 40.36565 Å^3
• 极化表面积: 49.41 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: 3
• 质子供体: 1
• Log P: 3.67
• LOG S: -4.07
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4