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

• ChemBase编号: 406931
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: n1c(occ1CN1CCC(C(c2ncccc2)O)CC1)C(C)C
• Canonical SMILES: OC(c1ccccn1)C1CCN(CC1)Cc1coc(n1)C(C)C
• InChI: InChI=1S/C18H25N3O2/c1-13(2)18-20-15(12-23-18)11-21-9-6-14(7-10-21)17(22)16-5-3-4-8-19-16/h3-5,8,12-14,17,22H,6-7,9-11H2,1-2H3
• InChIKey: JJKLORYSBKLRID-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.5520525
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.49244902
• LogD (pH = 7.4): 1.7765098
• Log P: 1.883482
• 摩尔折射率: 88.6511 cm^3
• 极化性: 34.749523 Å^3
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.59
• LOG S: 0.3
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 5