1-[3-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-2-[4-(methylsulfanyl)phenyl]ethan-1-one

• ChemBase编号: 825316
• 分子式: C19H25N3OS
• 平均质量: 343.4863
• 单一同位素质量: 343.17183344
• SMILES: c1(C2CN(C(=O)Cc3ccc(SC)cc3)CCC2)n(ccn1)CC
• Canonical SMILES: CSc1ccc(cc1)CC(=O)N1CCCC(C1)c1nccn1CC
• InChI: InChI=1S/C19H25N3OS/c1-3-21-12-10-20-19(21)16-5-4-11-22(14-16)18(23)13-15-6-8-17(24-2)9-7-15/h6-10,12,16H,3-5,11,13-14H2,1-2H3
• InChIKey: UKTVUNRLUYXXGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-2-[4-(methylsulfanyl)phenyl]ethan-1-one
• IUPAC传统名: 1-[3-(1-ethylimidazol-2-yl)piperidin-1-yl]-2-[4-(methylsulfanyl)phenyl]ethanone
• 别名: 3-(1-ethyl-1H-imidazol-2-yl)-1-{[4-(methylthio)phenyl]acetyl}piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.2214882
• LogD (pH = 7.4): 2.8612576
• Log P: 2.890309
• 摩尔折射率: 100.4231 cm^3
• 极化性: 38.590485 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.65
• LOG S: -3.97
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5