8-fluoro-2-({3-[(2-methyl-1H-imidazol-1-yl)methyl]piperidin-1-yl}methyl)quinoline

• ChemBase编号: 598354
• 分子式: C20H23FN4
• 平均质量: 338.4218232
• 单一同位素质量: 338.19067498
• SMILES: n1(c(ncc1)C)CC1CN(Cc2nc3c(F)cccc3cc2)CCC1
• Canonical SMILES: Fc1cccc2c1nc(cc2)CN1CCCC(C1)Cn1ccnc1C
• InChI: InChI=1S/C20H23FN4/c1-15-22-9-11-25(15)13-16-4-3-10-24(12-16)14-18-8-7-17-5-2-6-19(21)20(17)23-18/h2,5-9,11,16H,3-4,10,12-14H2,1H3
• InChIKey: QWSVNNCSONHLOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-fluoro-2-({3-[(2-methyl-1H-imidazol-1-yl)methyl]piperidin-1-yl}methyl)quinoline
• IUPAC传统名: 8-fluoro-2-({3-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl}methyl)quinoline
• 别名: 8-fluoro-2-({3-[(2-methyl-1H-imidazol-1-yl)methyl]-1-piperidinyl}methyl)quinoline

理论计算性质

Provided by Chembridge

• Log P: 2.1
• LOG S: -2.45
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0

JChem

• 摩尔折射率: 96.7486 cm^3
• 极化性: 38.38178 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.1096628
• LogD (pH = 7.4): 2.139386
• Log P: 2.8367817