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

• ChemBase编号: 642843
• 分子式: C14H21N3O2S
• 平均质量: 295.40044
• 单一同位素质量: 295.13544793
• SMILES: n1c(C2CN(C(=O)CC2)C2CCCC2)onc1CSC
• Canonical SMILES: CSCc1noc(n1)C1CCC(=O)N(C1)C1CCCC1
• InChI: InChI=1S/C14H21N3O2S/c1-20-9-12-15-14(19-16-12)10-6-7-13(18)17(8-10)11-4-2-3-5-11/h10-11H,2-9H2,1H3
• InChIKey: QMNADHLGTIDOOZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0308053
• LogD (pH = 7.4): 2.0308056
• Log P: 2.0308056
• 摩尔折射率: 79.8304 cm^3
• 极化性: 30.384586 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.52
• LOG S: -2.65
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4