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

• ChemBase编号: 610774
• 分子式: C23H28N4O2
• 平均质量: 392.49402
• 单一同位素质量: 392.22122616
• SMILES: C(=O)(c1c2c(nc(c3cn(nc3)CCO)c1)c(c(cc2)C)C)N1C(C)CCCC1
• Canonical SMILES: OCCn1ncc(c1)c1cc(C(=O)N2CCCCC2C)c2c(n1)c(C)c(cc2)C
• InChI: InChI=1S/C23H28N4O2/c1-15-7-8-19-20(23(29)27-9-5-4-6-16(27)2)12-21(25-22(19)17(15)3)18-13-24-26(14-18)10-11-28/h7-8,12-14,16,28H,4-6,9-11H2,1-3H3
• InChIKey: QYMYVLHURDWRKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[7,8-dimethyl-4-(2-methylpiperidine-1-carbonyl)quinolin-2-yl]-1H-pyrazol-1-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[7,8-dimethyl-4-(2-methylpiperidine-1-carbonyl)quinolin-2-yl]pyrazol-1-yl}ethanol
• 别名: 2-(4-{7,8-dimethyl-4-[(2-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): 3.4933977
• LogD (pH = 7.4): 3.493509
• Log P: 3.4935105
• 摩尔折射率: 125.4542 cm^3
• 极化性: 45.637207 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