4-(2-methylquinolin-6-yl)-1-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]piperidin-4-ol

• ChemBase编号: 571885
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: c1(noc(c1)C(C)C)C(=O)N1CCC(c2cc3c(nc(cc3)C)cc2)(CC1)O
• Canonical SMILES: Cc1ccc2c(n1)ccc(c2)C1(O)CCN(CC1)C(=O)c1noc(c1)C(C)C
• InChI: InChI=1S/C22H25N3O3/c1-14(2)20-13-19(24-28-20)21(26)25-10-8-22(27,9-11-25)17-6-7-18-16(12-17)5-4-15(3)23-18/h4-7,12-14,27H,8-11H2,1-3H3
• InChIKey: RAJNZWSKRONFQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methylquinolin-6-yl)-1-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]piperidin-4-ol
• IUPAC传统名: 1-(5-isopropyl-1,2-oxazole-3-carbonyl)-4-(2-methylquinolin-6-yl)piperidin-4-ol
• 别名: 1-[(5-isopropylisoxazol-3-yl)carbonyl]-4-(2-methylquinolin-6-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.960062
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.222322
• LogD (pH = 7.4): 2.3618999
• Log P: 2.3640168
• 摩尔折射率: 106.8844 cm^3
• 极化性: 41.659325 Å^3
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.3
• LOG S: -3.08
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 3