5-[3-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-2-(3-fluorophenyl)pyridine

• ChemBase编号: 505117
• 分子式: C22H23FN4O
• 平均质量: 378.4426232
• 单一同位素质量: 378.1855896
• SMILES: c1(C2CN(C(=O)c3cnc(c4cc(F)ccc4)cc3)CCC2)n(ccn1)CC
• Canonical SMILES: CCn1ccnc1C1CCCN(C1)C(=O)c1ccc(nc1)c1cccc(c1)F
• InChI: InChI=1S/C22H23FN4O/c1-2-26-12-10-24-21(26)18-6-4-11-27(15-18)22(28)17-8-9-20(25-14-17)16-5-3-7-19(23)13-16/h3,5,7-10,12-14,18H,2,4,6,11,15H2,1H3
• InChIKey: CQEFJQVFSBOMCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-2-(3-fluorophenyl)pyridine
• IUPAC传统名: 5-[3-(1-ethylimidazol-2-yl)piperidine-1-carbonyl]-2-(3-fluorophenyl)pyridine
• 别名: 5-{[3-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]carbonyl}-2-(3-fluorophenyl)pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5702035
• LogD (pH = 7.4): 3.2109678
• Log P: 3.2400317
• 摩尔折射率: 106.4365 cm^3
• 极化性: 41.34957 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: 1.81
• LOG S: -3.5
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4