7-fluoro-2-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}-4-methylquinoline

• ChemBase编号: 338153
• 分子式: C21H25FN4O
• 平均质量: 368.4478032
• 单一同位素质量: 368.20123966
• SMILES: c1(C2CN(c3nc4c(c(c3)C)ccc(c4)F)CCC2)n(ccn1)CCOC
• Canonical SMILES: COCCn1ccnc1C1CCCN(C1)c1cc(C)c2c(n1)cc(cc2)F
• InChI: InChI=1S/C21H25FN4O/c1-15-12-20(24-19-13-17(22)5-6-18(15)19)26-8-3-4-16(14-26)21-23-7-9-25(21)10-11-27-2/h5-7,9,12-13,16H,3-4,8,10-11,14H2,1-2H3
• InChIKey: LUCAGOZAQKZIEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-2-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}-4-methylquinoline
• IUPAC传统名: 7-fluoro-2-{3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl}-4-methylquinoline
• 别名: 7-fluoro-2-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}-4-methylquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5307176
• LogD (pH = 7.4): 3.968995
• Log P: 4.0964303
• 摩尔折射率: 104.9569 cm^3
• 极化性: 40.429592 Å^3
• 极化表面积: 43.18 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: 3
• 质子供体: 0
• Log P: 1.87
• LOG S: -3.48
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 5