6-methyl-2-{[2-(pyridin-3-yl)pyrrolidin-1-yl]methyl}quinolin-4-ol

• ChemBase编号: 790887
• 分子式: C20H21N3O
• 平均质量: 319.40024
• 单一同位素质量: 319.16846231
• SMILES: N1(C(c2cnccc2)CCC1)Cc1nc2c(c(c1)O)cc(cc2)C
• Canonical SMILES: Cc1ccc2c(c1)c(O)cc(n2)CN1CCCC1c1cccnc1
• InChI: InChI=1S/C20H21N3O/c1-14-6-7-18-17(10-14)20(24)11-16(22-18)13-23-9-3-5-19(23)15-4-2-8-21-12-15/h2,4,6-8,10-12,19H,3,5,9,13H2,1H3,(H,22,24)
• InChIKey: JNSPDTSONQHKIP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.2497835
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7238076
• LogD (pH = 7.4): 3.152259
• Log P: 3.3359904
• 摩尔折射率: 94.6888 cm^3
• 极化性: 38.058495 Å^3
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.82
• LOG S: -1.63
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 3