N-{[1-(pyridin-2-ylmethyl)piperidin-3-yl]methyl}quinoline-8-sulfonamide

• ChemBase编号: 583308
• 分子式: C21H24N4O2S
• 平均质量: 396.50586
• 单一同位素质量: 396.16199703
• SMILES: S(=O)(=O)(c1c2ncccc2ccc1)NCC1CN(Cc2ncccc2)CCC1
• Canonical SMILES: O=S(=O)(c1cccc2c1nccc2)NCC1CCCN(C1)Cc1ccccn1
• InChI: InChI=1S/C21H24N4O2S/c26-28(27,20-10-3-7-18-8-4-12-23-21(18)20)24-14-17-6-5-13-25(15-17)16-19-9-1-2-11-22-19/h1-4,7-12,17,24H,5-6,13-16H2
• InChIKey: ZHPWSPWRDGJAJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(pyridin-2-ylmethyl)piperidin-3-yl]methyl}quinoline-8-sulfonamide
• IUPAC传统名: N-{[1-(pyridin-2-ylmethyl)piperidin-3-yl]methyl}quinoline-8-sulfonamide
• 别名: N-{[1-(2-pyridinylmethyl)-3-piperidinyl]methyl}-8-quinolinesulfonamide

理论计算性质

JChem

• Acid pKa: 9.519455
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7400906
• LogD (pH = 7.4): 1.9734125
• Log P: 2.0778434
• 摩尔折射率: 109.1377 cm^3
• 极化性: 44.610275 Å^3
• 极化表面积: 75.19 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: 6
• 质子供体: 1
• Log P: 2.58
• LOG S: -3.05
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5