8-chloro-2-{[2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]methyl}quinoline

• ChemBase编号: 514127
• 分子式: C19H20ClN3O
• 平均质量: 341.8346
• 单一同位素质量: 341.12948996
• SMILES: c1(noc(c1)C)C1N(Cc2nc3c(Cl)cccc3cc2)CCCC1
• Canonical SMILES: Cc1onc(c1)C1CCCCN1Cc1ccc2c(n1)c(Cl)ccc2
• InChI: InChI=1S/C19H20ClN3O/c1-13-11-17(22-24-13)18-7-2-3-10-23(18)12-15-9-8-14-5-4-6-16(20)19(14)21-15/h4-6,8-9,11,18H,2-3,7,10,12H2,1H3
• InChIKey: RJCVDPFGFOBSCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-chloro-2-{[2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]methyl}quinoline
• IUPAC传统名: 8-chloro-2-{[2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]methyl}quinoline
• 别名: 8-chloro-2-{[2-(5-methylisoxazol-3-yl)piperidin-1-yl]methyl}quinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7405841
• LogD (pH = 7.4): 4.1803665
• Log P: 4.190188
• 摩尔折射率: 95.374 cm^3
• 极化性: 38.01229 Å^3
• 极化表面积: 42.16 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: 0
• Log P: 2.62
• LOG S: -2.92
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 3