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

• ChemBase编号: 423845
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: n1(ncc(c1)C)CC1CCN(Cc2nc3c(c(c2)O)cccc3)CC1
• Canonical SMILES: Cc1cnn(c1)CC1CCN(CC1)Cc1cc(O)c2c(n1)cccc2
• InChI: InChI=1S/C20H24N4O/c1-15-11-21-24(12-15)13-16-6-8-23(9-7-16)14-17-10-20(25)18-4-2-3-5-19(18)22-17/h2-5,10-12,16H,6-9,13-14H2,1H3,(H,22,25)
• InChIKey: BAYDFQAKOWBXNW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.0510845
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0999701
• LogD (pH = 7.4): 2.7121272
• Log P: 3.0619686
• 摩尔折射率: 110.2643 cm^3
• 极化性: 39.344837 Å^3
• 极化表面积: 54.18 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: 4
• 质子供体: 1
• Log P: 3.16
• LOG S: -3.34
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 4