N-benzyl-4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]piperidine-1-sulfonamide

• ChemBase编号: 706416
• 分子式: C18H24N4O3S
• 平均质量: 376.47316
• 单一同位素质量: 376.15691165
• SMILES: S(=O)(=O)(N1CCC(Cc2nc(on2)C2CC2)CC1)NCc1ccccc1
• Canonical SMILES: O=S(=O)(N1CCC(CC1)Cc1noc(n1)C1CC1)NCc1ccccc1
• InChI: InChI=1S/C18H24N4O3S/c23-26(24,19-13-15-4-2-1-3-5-15)22-10-8-14(9-11-22)12-17-20-18(25-21-17)16-6-7-16/h1-5,14,16,19H,6-13H2
• InChIKey: GXNWIXZILIDCFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]piperidine-1-sulfonamide
• IUPAC传统名: N-benzyl-4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]piperidine-1-sulfonamide
• 别名: N-benzyl-4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]piperidine-1-sulfonamide

理论计算性质

JChem

• Acid pKa: 10.998845
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2345545
• LogD (pH = 7.4): 2.2344565
• Log P: 2.2345564
• 摩尔折射率: 99.596 cm^3
• 极化性: 38.70481 Å^3
• 极化表面积: 88.33 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: 0.67
• LOG S: -2.52
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 5