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

• ChemBase编号: 402609
• 分子式: C16H21N3O2
• 平均质量: 287.35684
• 单一同位素质量: 287.16337693
• SMILES: c1(onc(c1)C)CN1CCC(C(c2ncccc2)O)CC1
• Canonical SMILES: Cc1noc(c1)CN1CCC(CC1)C(c1ccccn1)O
• InChI: InChI=1S/C16H21N3O2/c1-12-10-14(21-18-12)11-19-8-5-13(6-9-19)16(20)15-4-2-3-7-17-15/h2-4,7,10,13,16,20H,5-6,8-9,11H2,1H3
• InChIKey: QJXLIJLFLKCVKJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.552053
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2713176
• LogD (pH = 7.4): 0.45415786
• Log P: 0.9094485
• 摩尔折射率: 80.7328 cm^3
• 极化性: 31.071333 Å^3
• 极化表面积: 62.39 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: 1
• Log P: 0.08
• LOG S: 0.54
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 4