6-fluoro-2-({4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}methyl)quinolin-4-ol

• ChemBase编号: 644862
• 分子式: C20H23FN4O
• 平均质量: 354.4212232
• 单一同位素质量: 354.1855896
• SMILES: c12c(nc(cc1O)CN1CCC(CCn3nccc3)CC1)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)c(O)cc(n2)CN1CCC(CC1)CCn1cccn1
• InChI: InChI=1S/C20H23FN4O/c21-16-2-3-19-18(12-16)20(26)13-17(23-19)14-24-9-4-15(5-10-24)6-11-25-8-1-7-22-25/h1-3,7-8,12-13,15H,4-6,9-11,14H2,(H,23,26)
• InChIKey: AMUIBAJXXJBHNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-2-({4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}methyl)quinolin-4-ol
• IUPAC传统名: 6-fluoro-2-({4-[2-(pyrazol-1-yl)ethyl]piperidin-1-yl}methyl)quinolin-4-ol
• 别名: 6-fluoro-2-({4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}methyl)quinolin-4-ol

理论计算性质

Provided by Chembridge

• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 2.97
• LOG S: -3.31

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 9.97216
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1451079
• LogD (pH = 7.4): 2.7331474
• Log P: 3.057864
• 摩尔折射率: 110.1175 cm^3
• 极化性: 39.04224 Å^3
• 极化表面积: 54.18 Å^2