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

• ChemBase编号: 389057
• 分子式: C16H20N4O2S
• 平均质量: 332.4206
• 单一同位素质量: 332.1306969
• SMILES: n1c(C2CN(C(=O)CC2)CCc2ncccc2)onc1CSC
• Canonical SMILES: CSCc1noc(n1)C1CCC(=O)N(C1)CCc1ccccn1
• InChI: InChI=1S/C16H20N4O2S/c1-23-11-14-18-16(22-19-14)12-5-6-15(21)20(10-12)9-7-13-4-2-3-8-17-13/h2-4,8,12H,5-7,9-11H2,1H3
• InChIKey: KGZLSRYTCKWDOD-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-(pyridin-2-yl)ethyl]piperidin-2-one
• IUPAC传统名: 5-{3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}-1-[2-(pyridin-2-yl)ethyl]piperidin-2-one
• 别名: 5-{3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}-1-[2-(2-pyridinyl)ethyl]-2-piperidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5522707
• LogD (pH = 7.4): 1.5959202
• Log P: 1.5965079
• 摩尔折射率: 90.0501 cm^3
• 极化性: 34.274036 Å^3
• 极化表面积: 72.12 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: 5
• 质子供体: 0
• Log P: 0.73
• LOG S: -0.95
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 6