4-(2-methylquinolin-6-yl)-1-{[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl}piperidin-4-ol

• ChemBase编号: 491977
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: n1c(occ1CN1CCC(c2cc3c(nc(cc3)C)cc2)(CC1)O)C(C)C
• Canonical SMILES: Cc1ccc2c(n1)ccc(c2)C1(O)CCN(CC1)Cc1coc(n1)C(C)C
• InChI: InChI=1S/C22H27N3O2/c1-15(2)21-24-19(14-27-21)13-25-10-8-22(26,9-11-25)18-6-7-20-17(12-18)5-4-16(3)23-20/h4-7,12,14-15,26H,8-11,13H2,1-3H3
• InChIKey: KDCUEKHQRWMHCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methylquinolin-6-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-(2-methylquinolin-6-yl)piperidin-4-ol
• 别名: 1-[(2-isopropyl-1,3-oxazol-4-yl)methyl]-4-(2-methylquinolin-6-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.961761
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9758559
• LogD (pH = 7.4): 2.4193618
• Log P: 2.5599189
• 摩尔折射率: 105.1693 cm^3
• 极化性: 42.196053 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: 1.39
• LOG S: -2.04
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 4