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

• ChemBase编号: 465333
• 分子式: C15H23N3O2S
• 平均质量: 309.42702
• 单一同位素质量: 309.15109799
• SMILES: n1c(onc1CSC)C1CCN(C(=O)C2CCCC2)CC1
• Canonical SMILES: CSCc1noc(n1)C1CCN(CC1)C(=O)C1CCCC1
• InChI: InChI=1S/C15H23N3O2S/c1-21-10-13-16-14(20-17-13)11-6-8-18(9-7-11)15(19)12-4-2-3-5-12/h11-12H,2-10H2,1H3
• InChIKey: PCQCPPFDKHQTTN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3583016
• LogD (pH = 7.4): 2.3583024
• Log P: 2.3583024
• 摩尔折射率: 84.8181 cm^3
• 极化性: 32.218285 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: 1.91
• LOG S: -3.09
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4