6-fluoro-2-({4-[(1-methylpiperidin-3-yl)methyl]piperazin-1-yl}methyl)quinolin-4-ol

• ChemBase编号: 736195
• 分子式: C21H29FN4O
• 平均质量: 372.4795632
• 单一同位素质量: 372.23253979
• SMILES: c12c(nc(cc1O)CN1CCN(CC3CN(CCC3)C)CC1)ccc(c2)F
• Canonical SMILES: CN1CCCC(C1)CN1CCN(CC1)Cc1cc(O)c2c(n1)ccc(c2)F
• InChI: InChI=1S/C21H29FN4O/c1-24-6-2-3-16(13-24)14-25-7-9-26(10-8-25)15-18-12-21(27)19-11-17(22)4-5-20(19)23-18/h4-5,11-12,16H,2-3,6-10,13-15H2,1H3,(H,23,27)
• InChIKey: QJJOZMDONPEOGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-2-({4-[(1-methylpiperidin-3-yl)methyl]piperazin-1-yl}methyl)quinolin-4-ol
• IUPAC传统名: 6-fluoro-2-({4-[(1-methylpiperidin-3-yl)methyl]piperazin-1-yl}methyl)quinolin-4-ol
• 别名: 6-fluoro-2-({4-[(1-methylpiperidin-3-yl)methyl]piperazin-1-yl}methyl)quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.078901
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.432443
• LogD (pH = 7.4): 0.17480423
• Log P: 1.9414841
• 摩尔折射率: 106.4175 cm^3
• 极化性: 42.41804 Å^3
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.06
• LOG S: -2.67
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 4