4-(2-methylquinolin-6-yl)-1-(1-propyl-1H-pyrazole-5-carbonyl)piperidin-4-ol

• ChemBase编号: 707125
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: c1(C(=O)N2CCC(c3cc4c(nc(cc4)C)cc3)(CC2)O)n(ncc1)CCC
• Canonical SMILES: CCCn1nccc1C(=O)N1CCC(CC1)(O)c1ccc2c(c1)ccc(n2)C
• InChI: InChI=1S/C22H26N4O2/c1-3-12-26-20(8-11-23-26)21(27)25-13-9-22(28,10-14-25)18-6-7-19-17(15-18)5-4-16(2)24-19/h4-8,11,15,28H,3,9-10,12-14H2,1-2H3
• InChIKey: RAPHYXPIDZNQIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methylquinolin-6-yl)-1-(1-propyl-1H-pyrazole-5-carbonyl)piperidin-4-ol
• IUPAC传统名: 4-(2-methylquinolin-6-yl)-1-(2-propylpyrazole-3-carbonyl)piperidin-4-ol
• 别名: 4-(2-methylquinolin-6-yl)-1-[(1-propyl-1H-pyrazol-5-yl)carbonyl]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): 1.6120473
• LogD (pH = 7.4): 1.7516389
• Log P: 1.753756
• 摩尔折射率: 119.7226 cm^3
• 极化性: 42.483944 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: 0.91
• LOG S: -2.74
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4