4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-{[3-(methylsulfanyl)phenyl]methyl}piperidine

• ChemBase编号: 576004
• 分子式: C17H23N3OS
• 平均质量: 317.44902
• 单一同位素质量: 317.15618337
• SMILES: n1c(noc1C)CC1CCN(Cc2cc(SC)ccc2)CC1
• Canonical SMILES: CSc1cccc(c1)CN1CCC(CC1)Cc1noc(n1)C
• InChI: InChI=1S/C17H23N3OS/c1-13-18-17(19-21-13)11-14-6-8-20(9-7-14)12-15-4-3-5-16(10-15)22-2/h3-5,10,14H,6-9,11-12H2,1-2H3
• InChIKey: OWKSFQCNRCJUKJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6630388
• LogD (pH = 7.4): 2.4490664
• Log P: 3.5127602
• 摩尔折射率: 93.4121 cm^3
• 极化性: 35.28167 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: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.56
• LOG S: -2.69
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5