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

• ChemBase编号: 452415
• 分子式: C16H22N4O2S2
• 平均质量: 366.50148
• 单一同位素质量: 366.11841796
• SMILES: S(=O)(=O)(c1sccc1)NCC1CN(Cc2c(nccc2)N)CCC1
• Canonical SMILES: Nc1ncccc1CN1CCCC(C1)CNS(=O)(=O)c1cccs1
• InChI: InChI=1S/C16H22N4O2S2/c17-16-14(5-1-7-18-16)12-20-8-2-4-13(11-20)10-19-24(21,22)15-6-3-9-23-15/h1,3,5-7,9,13,19H,2,4,8,10-12H2,(H2,17,18)
• InChIKey: WYEAWFVDVSPHAE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.8171215
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.42892978
• LogD (pH = 7.4): 1.2154915
• Log P: 1.3898473
• 摩尔折射率: 97.0182 cm^3
• 极化性: 37.833294 Å^3
• 极化表面积: 88.32 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: 2
• Log P: 1.23
• LOG S: -1.92
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 5