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

• ChemBase编号: 385119
• 分子式: C21H23N3OS
• 平均质量: 365.49182
• 单一同位素质量: 365.15618337
• SMILES: n1c(noc1CN1CCC(Sc2c(C)cccc2)CC1)c1ccccc1
• Canonical SMILES: Cc1ccccc1SC1CCN(CC1)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C21H23N3OS/c1-16-7-5-6-10-19(16)26-18-11-13-24(14-12-18)15-20-22-21(23-25-20)17-8-3-2-4-9-17/h2-10,18H,11-15H2,1H3
• InChIKey: RIFURRREZIJYBR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.159315
• LogD (pH = 7.4): 4.7291284
• Log P: 5.0032997
• 摩尔折射率: 119.3744 cm^3
• 极化性: 41.984154 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.5
• LOG S: -4.39
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5