1-[3-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]-2-(methylsulfanyl)ethan-1-one

• ChemBase编号: 358877
• 分子式: C12H19N3OS
• 平均质量: 253.36376
• 单一同位素质量: 253.12488324
• SMILES: c1(C2CN(C(=O)CSC)CCC2)n(ccn1)C
• Canonical SMILES: CSCC(=O)N1CCCC(C1)c1nccn1C
• InChI: InChI=1S/C12H19N3OS/c1-14-7-5-13-12(14)10-4-3-6-15(8-10)11(16)9-17-2/h5,7,10H,3-4,6,8-9H2,1-2H3
• InChIKey: GHBWCCCTBFEBGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]-2-(methylsulfanyl)ethan-1-one
• IUPAC传统名: 1-[3-(1-methylimidazol-2-yl)piperidin-1-yl]-2-(methylsulfanyl)ethanone
• 别名: 3-(1-methyl-1H-imidazol-2-yl)-1-[(methylthio)acetyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.0021348726
• LogD (pH = 7.4): 0.6537341
• Log P: 0.6845188
• 摩尔折射率: 70.6739 cm^3
• 极化性: 27.183022 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 0.56
• LOG S: -1.53
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3