{2-[3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-8-methylquinolin-3-yl}methanol

• ChemBase编号: 563272
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: c1(nc2c(cc1CO)cccc2C)N1CC(c2c(cn[nH]2)CC)CCC1
• Canonical SMILES: OCc1cc2cccc(c2nc1N1CCCC(C1)c1[nH]ncc1CC)C
• InChI: InChI=1S/C21H26N4O/c1-3-15-11-22-24-20(15)17-8-5-9-25(12-17)21-18(13-26)10-16-7-4-6-14(2)19(16)23-21/h4,6-7,10-11,17,26H,3,5,8-9,12-13H2,1-2H3,(H,22,24)
• InChIKey: XFRKXXHUDVOXRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-8-methylquinolin-3-yl}methanol
• IUPAC传统名: {2-[3-(4-ethyl-2H-pyrazol-3-yl)piperidin-1-yl]-8-methylquinolin-3-yl}methanol
• 别名: {2-[3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-8-methylquinolin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 14.612536
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.735541
• LogD (pH = 7.4): 3.9919116
• Log P: 3.996441
• 摩尔折射率: 106.5494 cm^3
• 极化性: 40.721176 Å^3
• 极化表面积: 65.04 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: 3
• 质子供体: 2
• Log P: 2.12
• LOG S: -3.57
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 4