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

• ChemBase编号: 685646
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: c1(c(onc1C)C)CN1CCC(C(c2ncccc2)O)CC1
• Canonical SMILES: OC(c1ccccn1)C1CCN(CC1)Cc1c(C)noc1C
• InChI: InChI=1S/C17H23N3O2/c1-12-15(13(2)22-19-12)11-20-9-6-14(7-10-20)17(21)16-5-3-4-8-18-16/h3-5,8,14,17,21H,6-7,9-11H2,1-2H3
• InChIKey: LTKZXXDPLLQHIG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.552054
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3165207
• LogD (pH = 7.4): 0.4780505
• Log P: 1.1890087
• 摩尔折射率: 86.005 cm^3
• 极化性: 32.833385 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: 0.54
• LOG S: 0.45
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 4