N-({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)butane-2-sulfonamide

• ChemBase编号: 640923
• 分子式: C19H27N5O2S
• 平均质量: 389.51498
• 单一同位素质量: 389.18854613
• SMILES: S(=O)(=O)(NCc1c(N2CCN(c3ncccc3)CC2)nccc1)C(CC)C
• Canonical SMILES: CCC(S(=O)(=O)NCc1cccnc1N1CCN(CC1)c1ccccn1)C
• InChI: InChI=1S/C19H27N5O2S/c1-3-16(2)27(25,26)22-15-17-7-6-10-21-19(17)24-13-11-23(12-14-24)18-8-4-5-9-20-18/h4-10,16,22H,3,11-15H2,1-2H3
• InChIKey: NHEZPXLHLZMIHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)butane-2-sulfonamide
• IUPAC传统名: N-({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)butane-2-sulfonamide
• 别名: N-{[2-(4-pyridin-2-ylpiperazin-1-yl)pyridin-3-yl]methyl}butane-2-sulfonamide

理论计算性质

JChem

• Acid pKa: 10.795819
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.070248
• LogD (pH = 7.4): 2.5481865
• Log P: 2.6130373
• 摩尔折射率: 108.8056 cm^3
• 极化性: 41.565876 Å^3
• 极化表面积: 78.43 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: 4
• 质子供体: 1
• Log P: 1.52
• LOG S: -3.34
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 6