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

• ChemBase编号: 375697
• 分子式: C17H21N3O2S
• 平均质量: 331.43254
• 单一同位素质量: 331.13544793
• SMILES: n1c(C2CN(C(=O)CC2)CCc2ccccc2)onc1CSC
• Canonical SMILES: CSCc1noc(n1)C1CCC(=O)N(C1)CCc1ccccc1
• InChI: InChI=1S/C17H21N3O2S/c1-23-12-15-18-17(22-19-15)14-7-8-16(21)20(11-14)10-9-13-5-3-2-4-6-13/h2-6,14H,7-12H2,1H3
• InChIKey: XETKJJNXRXANNB-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-(2-phenylethyl)piperidin-2-one
• IUPAC传统名: 5-{3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}-1-(2-phenylethyl)piperidin-2-one
• 别名: 5-{3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}-1-(2-phenylethyl)-2-piperidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7546837
• LogD (pH = 7.4): 2.7546837
• Log P: 2.7546837
• 摩尔折射率: 92.7848 cm^3
• 极化性: 35.152374 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.22
• LOG S: -3.51
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 6