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

• ChemBase编号: 775761
• 分子式: C19H25N3O3S
• 平均质量: 375.4851
• 单一同位素质量: 375.16166268
• SMILES: n1c(onc1CC1CCN(Cc2ccc(S(=O)(=O)C)cc2)CC1)C1CC1
• Canonical SMILES: CS(=O)(=O)c1ccc(cc1)CN1CCC(CC1)Cc1noc(n1)C1CC1
• InChI: InChI=1S/C19H25N3O3S/c1-26(23,24)17-6-2-15(3-7-17)13-22-10-8-14(9-11-22)12-18-20-19(25-21-18)16-4-5-16/h2-3,6-7,14,16H,4-5,8-13H2,1H3
• InChIKey: XLECHVVAZNCCNR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.698076
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4829786
• LogD (pH = 7.4): 2.386299
• Log P: 2.4270005
• 摩尔折射率: 102.056 cm^3
• 极化性: 39.352036 Å^3
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.33
• LOG S: -1.21
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 6