1-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]-3-[4-(methylsulfanyl)benzoyl]piperidine

• ChemBase编号: 620875
• 分子式: C20H27N3OS
• 平均质量: 357.51288
• 单一同位素质量: 357.1874835
• SMILES: n1(c(ncc1)CC)CCN1CC(C(=O)c2ccc(SC)cc2)CCC1
• Canonical SMILES: CCc1nccn1CCN1CCCC(C1)C(=O)c1ccc(cc1)SC
• InChI: InChI=1S/C20H27N3OS/c1-3-19-21-10-12-23(19)14-13-22-11-4-5-17(15-22)20(24)16-6-8-18(25-2)9-7-16/h6-10,12,17H,3-5,11,13-15H2,1-2H3
• InChIKey: WVMDJNGUMROVRY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.499313
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.24650674
• LogD (pH = 7.4): 2.4974341
• Log P: 3.5321712
• 摩尔折射率: 105.8001 cm^3
• 极化性: 40.733913 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.59
• LOG S: -3.87
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 7