1-[4-hydroxy-4-(2-methylquinolin-6-yl)piperidin-1-yl]-4-(1H-1,2,4-triazol-1-yl)butan-1-one

• ChemBase编号: 361394
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: n1cnn(c1)CCCC(=O)N1CCC(c2cc3c(nc(cc3)C)cc2)(CC1)O
• Canonical SMILES: O=C(N1CCC(CC1)(O)c1ccc2c(c1)ccc(n2)C)CCCn1cncn1
• InChI: InChI=1S/C21H25N5O2/c1-16-4-5-17-13-18(6-7-19(17)24-16)21(28)8-11-25(12-9-21)20(27)3-2-10-26-15-22-14-23-26/h4-7,13-15,28H,2-3,8-12H2,1H3
• InChIKey: DIQINRCUOTVDDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-hydroxy-4-(2-methylquinolin-6-yl)piperidin-1-yl]-4-(1H-1,2,4-triazol-1-yl)butan-1-one
• IUPAC传统名: 1-[4-hydroxy-4-(2-methylquinolin-6-yl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
• 别名: 4-(2-methylquinolin-6-yl)-1-[4-(1H-1,2,4-triazol-1-yl)butanoyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.960097
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.47203916
• LogD (pH = 7.4): 0.6118592
• Log P: 0.6139792
• 摩尔折射率: 118.0294 cm^3
• 极化性: 41.889194 Å^3
• 极化表面积: 84.14 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: 0.77
• LOG S: -2.62
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 5