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

• ChemBase编号: 714213
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: C(=O)(C(n1nccc1)CC)N1CCC(c2cc3c(nc(cc3)C)cc2)(CC1)O
• Canonical SMILES: CCC(C(=O)N1CCC(CC1)(O)c1ccc2c(c1)ccc(n2)C)n1cccn1
• InChI: InChI=1S/C22H26N4O2/c1-3-20(26-12-4-11-23-26)21(27)25-13-9-22(28,10-14-25)18-7-8-19-17(15-18)6-5-16(2)24-19/h4-8,11-12,15,20,28H,3,9-10,13-14H2,1-2H3
• InChIKey: MTUHQPLSLWWXAX-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]-2-(1H-pyrazol-1-yl)butan-1-one
• IUPAC传统名: 1-[4-hydroxy-4-(2-methylquinolin-6-yl)piperidin-1-yl]-2-(pyrazol-1-yl)butan-1-one
• 别名: 4-(2-methylquinolin-6-yl)-1-[2-(1H-pyrazol-1-yl)butanoyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.960094
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7243123
• LogD (pH = 7.4): 1.8639933
• Log P: 1.8661116
• 摩尔折射率: 118.4188 cm^3
• 极化性: 42.776978 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: 2.29
• LOG S: -3.92
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4