1-{[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]methyl}-4-[(2-methylphenyl)sulfanyl]piperidine

• ChemBase编号: 395640
• 分子式: C20H29N3OS
• 平均质量: 359.52876
• 单一同位素质量: 359.20313356
• SMILES: n1c(onc1CCC(C)C)CN1CCC(Sc2c(C)cccc2)CC1
• Canonical SMILES: CC(CCc1noc(n1)CN1CCC(CC1)Sc1ccccc1C)C
• InChI: InChI=1S/C20H29N3OS/c1-15(2)8-9-19-21-20(24-22-19)14-23-12-10-17(11-13-23)25-18-7-5-4-6-16(18)3/h4-7,15,17H,8-14H2,1-3H3
• InChIKey: VNAVLTKCVYVFGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]methyl}-4-[(2-methylphenyl)sulfanyl]piperidine
• IUPAC传统名: 1-{[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]methyl}-4-[(2-methylphenyl)sulfanyl]piperidine
• 别名: 1-{[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]methyl}-4-[(2-methylphenyl)thio]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.567637
• LogD (pH = 7.4): 4.8441286
• Log P: 4.9573393
• 摩尔折射率: 106.9652 cm^3
• 极化性: 40.815254 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.65
• LOG S: -4.4
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 6