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

• ChemBase编号: 571983
• 分子式: C21H25FN4O
• 平均质量: 368.4478032
• 单一同位素质量: 368.20123966
• SMILES: c1(nc2c(c(c1)C)ccc(c2)F)N1CCC(c2n(ccn2)CCOC)CC1
• Canonical SMILES: COCCn1ccnc1C1CCN(CC1)c1cc(C)c2c(n1)cc(cc2)F
• InChI: InChI=1S/C21H25FN4O/c1-15-13-20(24-19-14-17(22)3-4-18(15)19)25-8-5-16(6-9-25)21-23-7-10-26(21)11-12-27-2/h3-4,7,10,13-14,16H,5-6,8-9,11-12H2,1-2H3
• InChIKey: JZDDJHRIGFLVBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-2-{4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}-4-methylquinoline
• IUPAC传统名: 7-fluoro-2-{4-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl}-4-methylquinoline
• 别名: 7-fluoro-2-{4-[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): 2.3415723
• LogD (pH = 7.4): 3.7879672
• Log P: 3.9405227
• 摩尔折射率: 105.1109 cm^3
• 极化性: 40.429993 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: 1.84
• LOG S: -3.46
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 5