2-{4-[7,8-dimethyl-4-(3-methylpiperidine-1-carbonyl)quinolin-2-yl]-1H-pyrazol-1-yl}ethan-1-ol

• ChemBase编号: 538850
• 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)c(c(cc2)C)C
• Canonical SMILES: OCCn1ncc(c1)c1cc(C(=O)N2CCCC(C2)C)c2c(n1)c(C)c(cc2)C
• InChI: InChI=1S/C23H28N4O2/c1-15-5-4-8-26(13-15)23(29)20-11-21(18-12-24-27(14-18)9-10-28)25-22-17(3)16(2)6-7-19(20)22/h6-7,11-12,14-15,28H,4-5,8-10,13H2,1-3H3
• InChIKey: QYBRLURNIHIXLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[7,8-dimethyl-4-(3-methylpiperidine-1-carbonyl)quinolin-2-yl]-1H-pyrazol-1-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[7,8-dimethyl-4-(3-methylpiperidine-1-carbonyl)quinolin-2-yl]pyrazol-1-yl}ethanol
• 别名: 2-(4-{7,8-dimethyl-4-[(3-methylpiperidin-1-yl)carbonyl]quinolin-2-yl}-1H-pyrazol-1-yl)ethanol

理论计算性质

JChem

• Acid pKa: 15.39595
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4417944
• LogD (pH = 7.4): 3.441907
• Log P: 3.4419084
• 摩尔折射率: 125.507 cm^3
• 极化性: 45.63722 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: 3.25
• LOG S: -4.84
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4