4-{[5-(3-methanesulfonylphenyl)-1,2,4-oxadiazol-3-yl]methyl}-1-methylpiperidine

• ChemBase编号: 540822
• 分子式: C16H21N3O3S
• 平均质量: 335.42124
• 单一同位素质量: 335.13036255
• SMILES: n1c(onc1CC1CCN(CC1)C)c1cc(S(=O)(=O)C)ccc1
• Canonical SMILES: CN1CCC(CC1)Cc1noc(n1)c1cccc(c1)S(=O)(=O)C
• InChI: InChI=1S/C16H21N3O3S/c1-19-8-6-12(7-9-19)10-15-17-16(22-18-15)13-4-3-5-14(11-13)23(2,20)21/h3-5,11-12H,6-10H2,1-2H3
• InChIKey: KZQJXFVUOAJMQD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 1.8293021
• 摩尔折射率: 100.7051 cm^3
• 极化性: 35.31695 Å^3
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 19.682056
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.344119
• LogD (pH = 7.4): 0.36327088

Provided by Chembridge

• Log P: 1.51
• LOG S: -1.93
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 0