6-[1-(7-chloroquinolin-4-yl)piperidin-4-yl]-2-methylpyrimidin-4-ol

• ChemBase编号: 334368
• 分子式: C19H19ClN4O
• 平均质量: 354.83336
• 单一同位素质量: 354.12473893
• SMILES: c12c(N3CCC(c4nc(nc(c4)O)C)CC3)ccnc1cc(cc2)Cl
• Canonical SMILES: Clc1ccc2c(c1)nccc2N1CCC(CC1)c1cc(O)nc(n1)C
• InChI: InChI=1S/C19H19ClN4O/c1-12-22-16(11-19(25)23-12)13-5-8-24(9-6-13)18-4-7-21-17-10-14(20)2-3-15(17)18/h2-4,7,10-11,13H,5-6,8-9H2,1H3,(H,22,23,25)
• InChIKey: ZJURNFFVPLYBGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[1-(7-chloroquinolin-4-yl)piperidin-4-yl]-2-methylpyrimidin-4-ol
• IUPAC传统名: 6-[1-(7-chloroquinolin-4-yl)piperidin-4-yl]-2-methylpyrimidin-4-ol
• 别名: 6-[1-(7-chloro-4-quinolinyl)-4-piperidinyl]-2-methyl-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 12.693429
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0747147
• LogD (pH = 7.4): 4.043047
• Log P: 4.2412286
• 摩尔折射率: 99.1835 cm^3
• 极化性: 38.514244 Å^3
• 极化表面积: 62.14 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.52
• LOG S: -3.94
• 极化表面积: 62.14 Å^2
• 可自由旋转的化学键: 2