N-{[1-(1,2,4-oxadiazol-3-ylmethyl)piperidin-3-yl]methyl}quinoline-8-sulfonamide

• ChemBase编号: 540700
• 分子式: C18H21N5O3S
• 平均质量: 387.45604
• 单一同位素质量: 387.13651056
• SMILES: S(=O)(=O)(c1c2ncccc2ccc1)NCC1CN(Cc2ncon2)CCC1
• Canonical SMILES: O=S(=O)(c1cccc2c1nccc2)NCC1CCCN(C1)Cc1nocn1
• InChI: InChI=1S/C18H21N5O3S/c24-27(25,16-7-1-5-15-6-2-8-19-18(15)16)21-10-14-4-3-9-23(11-14)12-17-20-13-26-22-17/h1-2,5-8,13-14,21H,3-4,9-12H2
• InChIKey: KXJGLTKWZUBSQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(1,2,4-oxadiazol-3-ylmethyl)piperidin-3-yl]methyl}quinoline-8-sulfonamide
• IUPAC传统名: N-{[1-(1,2,4-oxadiazol-3-ylmethyl)piperidin-3-yl]methyl}quinoline-8-sulfonamide
• 别名: N-{[1-(1,2,4-oxadiazol-3-ylmethyl)piperidin-3-yl]methyl}quinoline-8-sulfonamide

理论计算性质

JChem

• Acid pKa: 9.518621
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2464645
• LogD (pH = 7.4): 1.519978
• Log P: 1.527943
• 摩尔折射率: 101.9436 cm^3
• 极化性: 40.623375 Å^3
• 极化表面积: 101.22 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: 7
• 质子供体: 1
• Log P: 1.21
• LOG S: -2.05
• 极化表面积: 101.22 Å^2
• 可自由旋转的化学键: 5