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

• ChemBase编号: 704436
• 分子式: C15H19N3O2
• 平均质量: 273.33026
• 单一同位素质量: 273.14772686
• SMILES: c1(onc(c1)C)CN1CCC(Oc2cnccc2)CC1
• Canonical SMILES: Cc1noc(c1)CN1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C15H19N3O2/c1-12-9-15(20-17-12)11-18-7-4-13(5-8-18)19-14-3-2-6-16-10-14/h2-3,6,9-10,13H,4-5,7-8,11H2,1H3
• InChIKey: NVFRCIDHGAGWFC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2315325
• LogD (pH = 7.4): 0.43068194
• Log P: 0.76509804
• 摩尔折射率: 76.339 cm^3
• 极化性: 29.294424 Å^3
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.21
• LOG S: -1.22
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 4