3-{[2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]methyl}pyridin-2-amine

• ChemBase编号: 529365
• 分子式: C15H20N4O
• 平均质量: 272.3455
• 单一同位素质量: 272.16371128
• SMILES: c1(noc(c1)C)C1N(Cc2c(nccc2)N)CCCC1
• Canonical SMILES: Cc1onc(c1)C1CCCCN1Cc1cccnc1N
• InChI: InChI=1S/C15H20N4O/c1-11-9-13(18-20-11)14-6-2-3-8-19(14)10-12-5-4-7-17-15(12)16/h4-5,7,9,14H,2-3,6,8,10H2,1H3,(H2,16,17)
• InChIKey: ULDWWXIVSNFKEO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5378755
• LogD (pH = 7.4): 1.7966819
• Log P: 1.8948759
• 摩尔折射率: 80.0271 cm^3
• 极化性: 29.750637 Å^3
• 极化表面积: 68.18 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: 0.91
• LOG S: -0.96
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 3