N-[(1-cyclobutylpiperidin-3-yl)methyl]quinoline-8-sulfonamide

• ChemBase编号: 329273
• 分子式: C19H25N3O2S
• 平均质量: 359.4857
• 单一同位素质量: 359.16674806
• SMILES: S(=O)(=O)(c1c2ncccc2ccc1)NCC1CN(C2CCC2)CCC1
• Canonical SMILES: O=S(=O)(c1cccc2c1nccc2)NCC1CCCN(C1)C1CCC1
• InChI: InChI=1S/C19H25N3O2S/c23-25(24,18-10-1-6-16-7-3-11-20-19(16)18)21-13-15-5-4-12-22(14-15)17-8-2-9-17/h1,3,6-7,10-11,15,17,21H,2,4-5,8-9,12-14H2
• InChIKey: YEBOVXBQHZOLBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclobutylpiperidin-3-yl)methyl]quinoline-8-sulfonamide
• IUPAC传统名: N-[(1-cyclobutylpiperidin-3-yl)methyl]quinoline-8-sulfonamide
• 别名: N-[(1-cyclobutyl-3-piperidinyl)methyl]-8-quinolinesulfonamide

理论计算性质

JChem

• Acid pKa: 9.56054
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.49844226
• LogD (pH = 7.4): 1.2450333
• Log P: 2.176207
• 摩尔折射率: 99.0164 cm^3
• 极化性: 40.710995 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.95
• LOG S: -3.08
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4