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

• ChemBase编号: 564367
• 分子式: C20H22N4O
• 平均质量: 334.41488
• 单一同位素质量: 334.17936134
• SMILES: c1(nc(ccc1O)C)CN1CCN(c2c3c(ncc2)cccc3)CC1
• Canonical SMILES: Cc1ccc(c(n1)CN1CCN(CC1)c1ccnc2c1cccc2)O
• InChI: InChI=1S/C20H22N4O/c1-15-6-7-20(25)18(22-15)14-23-10-12-24(13-11-23)19-8-9-21-17-5-3-2-4-16(17)19/h2-9,25H,10-14H2,1H3
• InChIKey: ILGXIPQXJMWMFA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.507492
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5490026
• LogD (pH = 7.4): 1.5917686
• Log P: 1.9942985
• 摩尔折射率: 98.9639 cm^3
• 极化性: 39.17798 Å^3
• 极化表面积: 52.49 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: 2.99
• LOG S: -3.18
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 3