6-[1-(8-chloroquinoline-2-carbonyl)piperidin-3-yl]pyrimidin-4-ol

• ChemBase编号: 557525
• 分子式: C19H17ClN4O2
• 平均质量: 368.81688
• 单一同位素质量: 368.10400348
• SMILES: n1c(C(=O)N2CC(c3cc(ncn3)O)CCC2)ccc2c1c(Cl)ccc2
• Canonical SMILES: Oc1ncnc(c1)C1CCCN(C1)C(=O)c1ccc2c(n1)c(Cl)ccc2
• InChI: InChI=1S/C19H17ClN4O2/c20-14-5-1-3-12-6-7-15(23-18(12)14)19(26)24-8-2-4-13(10-24)16-9-17(25)22-11-21-16/h1,3,5-7,9,11,13H,2,4,8,10H2,(H,21,22,25)
• InChIKey: LSIPZCVCMNSIIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[1-(8-chloroquinoline-2-carbonyl)piperidin-3-yl]pyrimidin-4-ol
• IUPAC传统名: 6-[1-(8-chloroquinoline-2-carbonyl)piperidin-3-yl]pyrimidin-4-ol
• 别名: 6-{1-[(8-chloroquinolin-2-yl)carbonyl]piperidin-3-yl}pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 11.721424
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3431468
• LogD (pH = 7.4): 3.3431292
• Log P: 3.3431497
• 摩尔折射率: 98.4763 cm^3
• 极化性: 38.56382 Å^3
• 极化表面积: 79.21 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: 5
• 质子供体: 1
• Log P: 0.18
• LOG S: -3.35
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 2