2-{4-[7-methyl-4-(3-methylpiperidine-1-carbonyl)quinolin-2-yl]-1H-pyrazol-1-yl}ethan-1-ol

• ChemBase编号: 818679
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: c1(C(=O)N2CC(CCC2)C)c2c(nc(c3cn(nc3)CCO)c1)cc(cc2)C
• Canonical SMILES: OCCn1ncc(c1)c1nc2cc(C)ccc2c(c1)C(=O)N1CCCC(C1)C
• InChI: InChI=1S/C22H26N4O2/c1-15-5-6-18-19(22(28)25-7-3-4-16(2)13-25)11-20(24-21(18)10-15)17-12-23-26(14-17)8-9-27/h5-6,10-12,14,16,27H,3-4,7-9,13H2,1-2H3
• InChIKey: LMMOEGRGUYQIRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[7-methyl-4-(3-methylpiperidine-1-carbonyl)quinolin-2-yl]-1H-pyrazol-1-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[7-methyl-4-(3-methylpiperidine-1-carbonyl)quinolin-2-yl]pyrazol-1-yl}ethanol
• 别名: 2-(4-{7-methyl-4-[(3-methylpiperidin-1-yl)carbonyl]quinolin-2-yl}-1H-pyrazol-1-yl)ethanol

理论计算性质

JChem

• Acid pKa: 15.395898
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.92837
• LogD (pH = 7.4): 2.9284854
• Log P: 2.928487
• 摩尔折射率: 120.4658 cm^3
• 极化性: 43.871803 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: 2.81
• LOG S: -4.36
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4