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

• ChemBase编号: 712518
• 分子式: C17H22N4OS
• 平均质量: 330.44778
• 单一同位素质量: 330.15143234
• SMILES: C(=O)(c1c(nccc1)SC)N1CCC(c2n(ccn2)CC)CC1
• Canonical SMILES: CSc1ncccc1C(=O)N1CCC(CC1)c1nccn1CC
• InChI: InChI=1S/C17H22N4OS/c1-3-20-12-9-18-15(20)13-6-10-21(11-7-13)17(22)14-5-4-8-19-16(14)23-2/h4-5,8-9,12-13H,3,6-7,10-11H2,1-2H3
• InChIKey: LVJPCWRJRVSHBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-2-(methylsulfanyl)pyridine
• IUPAC传统名: 3-[4-(1-ethylimidazol-2-yl)piperidine-1-carbonyl]-2-(methylsulfanyl)pyridine
• 别名: 3-{[4-(1-ethyl-1H-imidazol-2-yl)-1-piperidinyl]carbonyl}-2-(methylthio)pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4482391
• LogD (pH = 7.4): 2.100217
• Log P: 2.1310215
• 摩尔折射率: 94.6823 cm^3
• 极化性: 35.659748 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 1.13
• LOG S: -2.58
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4