N-{[1-(pyridin-4-ylmethyl)piperidin-3-yl]methyl}quinoline-8-sulfonamide

• ChemBase编号: 359792
• 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(Cc2ccncc2)CCC1
• Canonical SMILES: O=S(=O)(c1cccc2c1nccc2)NCC1CCCN(C1)Cc1ccncc1
• InChI: InChI=1S/C21H24N4O2S/c26-28(27,20-7-1-5-19-6-2-10-23-21(19)20)24-14-18-4-3-13-25(16-18)15-17-8-11-22-12-9-17/h1-2,5-12,18,24H,3-4,13-16H2
• InChIKey: PNGHWEKBIQHXTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(pyridin-4-ylmethyl)piperidin-3-yl]methyl}quinoline-8-sulfonamide
• IUPAC传统名: N-{[1-(pyridin-4-ylmethyl)piperidin-3-yl]methyl}quinoline-8-sulfonamide
• 别名: N-{[1-(4-pyridinylmethyl)-3-piperidinyl]methyl}-8-quinolinesulfonamide

理论计算性质

JChem

• Acid pKa: 9.524712
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.15941037
• LogD (pH = 7.4): 1.536941
• Log P: 1.8765782
• 摩尔折射率: 109.6599 cm^3
• 极化性: 44.609165 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: -2.8
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5