1-{1-[(7-hydroxyquinolin-3-yl)methyl]piperidin-4-yl}butan-1-one

• ChemBase编号: 715272
• 分子式: C19H24N2O2
• 平均质量: 312.40606
• 单一同位素质量: 312.18377802
• SMILES: n1c2cc(ccc2cc(CN2CCC(C(=O)CCC)CC2)c1)O
• Canonical SMILES: CCCC(=O)C1CCN(CC1)Cc1cnc2c(c1)ccc(c2)O
• InChI: InChI=1S/C19H24N2O2/c1-2-3-19(23)15-6-8-21(9-7-15)13-14-10-16-4-5-17(22)11-18(16)20-12-14/h4-5,10-12,15,22H,2-3,6-9,13H2,1H3
• InChIKey: KLXHOFMZJFHOTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(7-hydroxyquinolin-3-yl)methyl]piperidin-4-yl}butan-1-one
• IUPAC传统名: 1-{1-[(7-hydroxyquinolin-3-yl)methyl]piperidin-4-yl}butan-1-one
• 别名: 1-{1-[(7-hydroxyquinolin-3-yl)methyl]piperidin-4-yl}butan-1-one

理论计算性质

JChem

• Acid pKa: 8.8476925
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8780191
• LogD (pH = 7.4): 2.620327
• Log P: 2.9584324
• 摩尔折射率: 91.6638 cm^3
• 极化性: 36.85488 Å^3
• 极化表面积: 53.43 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: 4
• 质子供体: 1
• Log P: 2.69
• LOG S: -2.19
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 5