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

• ChemBase编号: 529119
• 分子式: C20H29N3O2S
• 平均质量: 375.52816
• 单一同位素质量: 375.19804818
• SMILES: S(=O)(=O)(c1c2ncccc2ccc1)NCC1CN(CC(C)(C)C)CCC1
• Canonical SMILES: CC(CN1CCCC(C1)CNS(=O)(=O)c1cccc2c1nccc2)(C)C
• InChI: InChI=1S/C20H29N3O2S/c1-20(2,3)15-23-12-6-7-16(14-23)13-22-26(24,25)18-10-4-8-17-9-5-11-21-19(17)18/h4-5,8-11,16,22H,6-7,12-15H2,1-3H3
• InChIKey: KAOMHXJAISWPGV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.578842
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.042232517
• LogD (pH = 7.4): 1.7247561
• Log P: 2.818936
• 摩尔折射率: 105.3465 cm^3
• 极化性: 43.28868 Å^3
• 极化表面积: 62.3 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: 5
• 质子供体: 1
• Log P: 4.15
• LOG S: -3.13
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5