2-{4-[6-ethyl-4-(3-methylpiperidine-1-carbonyl)quinolin-2-yl]-1H-pyrazol-1-yl}ethan-1-ol

• ChemBase编号: 386498
• 分子式: C23H28N4O2
• 平均质量: 392.49402
• 单一同位素质量: 392.22122616
• SMILES: c1(C(=O)N2CC(CCC2)C)c2c(nc(c3cn(nc3)CCO)c1)ccc(c2)CC
• Canonical SMILES: OCCn1ncc(c1)c1nc2ccc(cc2c(c1)C(=O)N1CCCC(C1)C)CC
• InChI: InChI=1S/C23H28N4O2/c1-3-17-6-7-21-19(11-17)20(23(29)26-8-4-5-16(2)14-26)12-22(25-21)18-13-24-27(15-18)9-10-28/h6-7,11-13,15-16,28H,3-5,8-10,14H2,1-2H3
• InChIKey: NAGJBZFQWTZFJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[6-ethyl-4-(3-methylpiperidine-1-carbonyl)quinolin-2-yl]-1H-pyrazol-1-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[6-ethyl-4-(3-methylpiperidine-1-carbonyl)quinolin-2-yl]pyrazol-1-yl}ethanol
• 别名: 2-(4-{6-ethyl-4-[(3-methylpiperidin-1-yl)carbonyl]quinolin-2-yl}-1H-pyrazol-1-yl)ethanol

理论计算性质

JChem

• Acid pKa: 15.395934
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3729792
• LogD (pH = 7.4): 3.3730547
• Log P: 3.3730557
• 摩尔折射率: 125.0668 cm^3
• 极化性: 45.71635 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.33
• LOG S: -4.91
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5