1-(5-methyl-1,3-oxazole-4-carbonyl)-4-[(methylsulfanyl)methyl]piperidine

• ChemBase编号: 371667
• 分子式: C12H18N2O2S
• 平均质量: 254.34852
• 单一同位素质量: 254.10889883
• SMILES: c1(C(=O)N2CCC(CC2)CSC)ncoc1C
• Canonical SMILES: CSCC1CCN(CC1)C(=O)c1ncoc1C
• InChI: InChI=1S/C12H18N2O2S/c1-9-11(13-8-16-9)12(15)14-5-3-10(4-6-14)7-17-2/h8,10H,3-7H2,1-2H3
• InChIKey: FHZXFUSOZPQRPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-methyl-1,3-oxazole-4-carbonyl)-4-[(methylsulfanyl)methyl]piperidine
• IUPAC传统名: 1-(5-methyl-1,3-oxazole-4-carbonyl)-4-[(methylsulfanyl)methyl]piperidine
• 别名: 1-[(5-methyl-1,3-oxazol-4-yl)carbonyl]-4-[(methylthio)methyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.2155802
• LogD (pH = 7.4): 1.2155802
• Log P: 1.2155802
• 摩尔折射率: 69.6388 cm^3
• 极化性: 26.168526 Å^3
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.19
• LOG S: -2.53
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 3