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

• ChemBase编号: 624164
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: n1(c(ncc1)C)CCC(=O)N1CCC(c2cc3c(nc(cc3)C)cc2)(CC1)O
• Canonical SMILES: Cc1ccc2c(n1)ccc(c2)C1(O)CCN(CC1)C(=O)CCn1ccnc1C
• InChI: InChI=1S/C22H26N4O2/c1-16-3-4-18-15-19(5-6-20(18)24-16)22(28)8-12-26(13-9-22)21(27)7-11-25-14-10-23-17(25)2/h3-6,10,14-15,28H,7-9,11-13H2,1-2H3
• InChIKey: WNCBKZLVYQPLOS-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-(2-methyl-1H-imidazol-1-yl)propan-1-one
• IUPAC传统名: 1-[4-hydroxy-4-(2-methylquinolin-6-yl)piperidin-1-yl]-3-(2-methylimidazol-1-yl)propan-1-one
• 别名: 1-[3-(2-methyl-1H-imidazol-1-yl)propanoyl]-4-(2-methylquinolin-6-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.960097
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3419164
• LogD (pH = 7.4): 0.5664171
• Log P: 0.8122484
• 摩尔折射率: 107.4891 cm^3
• 极化性: 42.705036 Å^3
• 极化表面积: 71.25 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: 4
• 质子供体: 1
• Log P: 1.28
• LOG S: -3.05
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4