1-[4-hydroxy-4-(2-methylquinolin-6-yl)piperidin-1-yl]-3-(4H-1,2,4-triazol-4-yl)propan-1-one

• ChemBase编号: 745790
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: N1(C(=O)CCn2cnnc2)CCC(c2cc3c(nc(cc3)C)cc2)(CC1)O
• Canonical SMILES: O=C(N1CCC(CC1)(O)c1ccc2c(c1)ccc(n2)C)CCn1cnnc1
• InChI: InChI=1S/C20H23N5O2/c1-15-2-3-16-12-17(4-5-18(16)23-15)20(27)7-10-25(11-8-20)19(26)6-9-24-13-21-22-14-24/h2-5,12-14,27H,6-11H2,1H3
• InChIKey: SBOVZSTYZLTPHW-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]-3-(4H-1,2,4-triazol-4-yl)propan-1-one
• IUPAC传统名: 1-[4-hydroxy-4-(2-methylquinolin-6-yl)piperidin-1-yl]-3-(1,2,4-triazol-4-yl)propan-1-one
• 别名: 4-(2-methylquinolin-6-yl)-1-[3-(4H-1,2,4-triazol-4-yl)propanoyl]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): -0.41323838
• LogD (pH = 7.4): -0.27338845
• Log P: -0.27126798
• 摩尔折射率: 103.2646 cm^3
• 极化性: 40.056232 Å^3
• 极化表面积: 84.14 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: 0.55
• LOG S: -2.33
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4