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

• ChemBase编号: 646390
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: n1c(occ1CN1CCC(c2ncc(cc2)C)(CC1)O)C(C)C
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)Cc1coc(n1)C(C)C
• InChI: InChI=1S/C18H25N3O2/c1-13(2)17-20-15(12-23-17)11-21-8-6-18(22,7-9-21)16-5-4-14(3)10-19-16/h4-5,10,12-13,22H,6-9,11H2,1-3H3
• InChIKey: ZOHLANHVNKRYGA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.399259
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.70795816
• LogD (pH = 7.4): 1.8714058
• Log P: 1.9524934
• 摩尔折射率: 89.1688 cm^3
• 极化性: 34.672844 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: 0.03
• LOG S: -0.52
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 4