5-{3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}-1-(3-phenylpropyl)piperidin-2-one

• ChemBase编号: 498855
• 分子式: C18H23N3O2S
• 平均质量: 345.45912
• 单一同位素质量: 345.15109799
• SMILES: n1c(C2CN(C(=O)CC2)CCCc2ccccc2)onc1CSC
• Canonical SMILES: CSCc1noc(n1)C1CCC(=O)N(C1)CCCc1ccccc1
• InChI: InChI=1S/C18H23N3O2S/c1-24-13-16-19-18(23-20-16)15-9-10-17(22)21(12-15)11-5-8-14-6-3-2-4-7-14/h2-4,6-7,15H,5,8-13H2,1H3
• InChIKey: FFYXKFYMXYYUFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}-1-(3-phenylpropyl)piperidin-2-one
• IUPAC传统名: 5-{3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}-1-(3-phenylpropyl)piperidin-2-one
• 别名: 5-{3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}-1-(3-phenylpropyl)-2-piperidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.174923
• LogD (pH = 7.4): 3.174923
• Log P: 3.174923
• 摩尔折射率: 97.3858 cm^3
• 极化性: 36.99095 Å^3
• 极化表面积: 59.23 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: 2.65
• LOG S: -3.98
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 7