4-{1-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidin-4-yl}pyridine

• ChemBase编号: 569790
• 分子式: C15H19N3O
• 平均质量: 257.33086
• 单一同位素质量: 257.15281224
• SMILES: c1(onc(c1)C)CN1CCC(CC1)c1ccncc1
• Canonical SMILES: Cc1noc(c1)CN1CCC(CC1)c1ccncc1
• InChI: InChI=1S/C15H19N3O/c1-12-10-15(19-17-12)11-18-8-4-14(5-9-18)13-2-6-16-7-3-13/h2-3,6-7,10,14H,4-5,8-9,11H2,1H3
• InChIKey: BMJCGBRRERIJKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidin-4-yl}pyridine
• IUPAC传统名: 4-{1-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidin-4-yl}pyridine
• 别名: 4-{1-[(3-methylisoxazol-5-yl)methyl]piperidin-4-yl}pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.2949796
• LogD (pH = 7.4): 0.5907753
• Log P: 1.384076
• 摩尔折射率: 75.1404 cm^3
• 极化性: 28.530697 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: 0.67
• LOG S: 0.59
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 3