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

• ChemBase编号: 455010
• 分子式: C23H27N3OS
• 平均质量: 393.54498
• 单一同位素质量: 393.1874835
• SMILES: n1c(onc1CCc1ccccc1)CN1CCC(Sc2ccc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(cc1)SC1CCN(CC1)Cc1onc(n1)CCc1ccccc1
• InChI: InChI=1S/C23H27N3OS/c1-18-7-10-20(11-8-18)28-21-13-15-26(16-14-21)17-23-24-22(25-27-23)12-9-19-5-3-2-4-6-19/h2-8,10-11,21H,9,12-17H2,1H3
• InChIKey: SKJLYDPJAOPQFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-methylphenyl)sulfanyl]-1-{[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidine
• IUPAC传统名: 4-[(4-methylphenyl)sulfanyl]-1-{[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidine
• 别名: 4-[(4-methylphenyl)thio]-1-{[3-(2-phenylethyl)-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): 3.9911692
• LogD (pH = 7.4): 5.27179
• Log P: 5.386317
• 摩尔折射率: 117.9106 cm^3
• 极化性: 44.81536 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: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.61
• LOG S: -5.39
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 7