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

• ChemBase编号: 793262
• 分子式: C19H23N5O2S
• 平均质量: 385.48322
• 单一同位素质量: 385.157246
• SMILES: S(=O)(=O)(c1c2ncccc2ccc1)NCC1CN(Cc2n[nH]cc2)CCC1
• Canonical SMILES: O=S(=O)(c1cccc2c1nccc2)NCC1CCCN(C1)Cc1n[nH]cc1
• InChI: InChI=1S/C19H23N5O2S/c25-27(26,18-7-1-5-16-6-2-9-20-19(16)18)22-12-15-4-3-11-24(13-15)14-17-8-10-21-23-17/h1-2,5-10,15,22H,3-4,11-14H2,(H,21,23)
• InChIKey: SBVBGRQUXSVVHJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.519129
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.4453821
• LogD (pH = 7.4): 1.5294764
• Log P: 1.5996999
• 摩尔折射率: 104.982 cm^3
• 极化性: 42.30912 Å^3
• 极化表面积: 90.98 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: 2
• Log P: 2.18
• LOG S: -2.6
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 5