2-[3-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-5-fluoro-3,8-dimethylquinoline

• ChemBase编号: 574105
• 分子式: C21H25FN4
• 平均质量: 352.4484032
• 单一同位素质量: 352.20632504
• SMILES: c1(nc2c(cc1C)c(ccc2C)F)N1CC(c2n(ccn2)CC)CCC1
• Canonical SMILES: CCn1ccnc1C1CCCN(C1)c1nc2c(C)ccc(c2cc1C)F
• InChI: InChI=1S/C21H25FN4/c1-4-25-11-9-23-21(25)16-6-5-10-26(13-16)20-15(3)12-17-18(22)8-7-14(2)19(17)24-20/h7-9,11-12,16H,4-6,10,13H2,1-3H3
• InChIKey: OVTKHPNTGHVXKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-5-fluoro-3,8-dimethylquinoline
• IUPAC传统名: 2-[3-(1-ethylimidazol-2-yl)piperidin-1-yl]-5-fluoro-3,8-dimethylquinoline
• 别名: 2-[3-(1-ethyl-1H-imidazol-2-yl)-1-piperidinyl]-5-fluoro-3,8-dimethylquinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6191745
• LogD (pH = 7.4): 4.8905196
• Log P: 5.013635
• 摩尔折射率: 103.7032 cm^3
• 极化性: 39.669476 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.87
• LOG S: -4.22
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 3