2-{[3-(pyridine-3-carbonyl)piperidin-1-yl]methyl}quinolin-4-ol

• ChemBase编号: 384675
• 分子式: C21H21N3O2
• 平均质量: 347.41034
• 单一同位素质量: 347.16337693
• SMILES: n1c(cc(c2c1cccc2)O)CN1CC(C(=O)c2cnccc2)CCC1
• Canonical SMILES: O=C(c1cccnc1)C1CCCN(C1)Cc1cc(O)c2c(n1)cccc2
• InChI: InChI=1S/C21H21N3O2/c25-20-11-17(23-19-8-2-1-7-18(19)20)14-24-10-4-6-16(13-24)21(26)15-5-3-9-22-12-15/h1-3,5,7-9,11-12,16H,4,6,10,13-14H2,(H,23,25)
• InChIKey: MXCXWQXLOMHYOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(pyridine-3-carbonyl)piperidin-1-yl]methyl}quinolin-4-ol
• IUPAC传统名: 2-{[3-(pyridine-3-carbonyl)piperidin-1-yl]methyl}quinolin-4-ol
• 别名: {1-[(4-hydroxyquinolin-2-yl)methyl]piperidin-3-yl}(pyridin-3-yl)methanone

理论计算性质

JChem

• Acid pKa: 10.025418
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4780324
• LogD (pH = 7.4): 2.5474138
• Log P: 2.6157885
• 摩尔折射率: 99.8688 cm^3
• 极化性: 40.00314 Å^3
• 极化表面积: 66.32 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: 2.76
• LOG S: -3.08
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 4