2-(4-{4-[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]-8-methylquinolin-2-yl}-1H-pyrazol-1-yl)ethan-1-ol

• ChemBase编号: 319658
• 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(ccc2)C)N1[C@H](CCC[C@H]1C)C
• Canonical SMILES: OCCn1ncc(c1)c1cc(C(=O)N2[C@H](C)CCC[C@@H]2C)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C23H28N4O2/c1-15-6-4-9-19-20(23(29)27-16(2)7-5-8-17(27)3)12-21(25-22(15)19)18-13-24-26(14-18)10-11-28/h4,6,9,12-14,16-17,28H,5,7-8,10-11H2,1-3H3/t16-,17+
• InChIKey: PFIBZJLBSCCDDZ-CALCHBBNSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{4-[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]-8-methylquinolin-2-yl}-1H-pyrazol-1-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{4-[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]-8-methylquinolin-2-yl}pyrazol-1-yl)ethanol
• 别名: 2-[4-(4-{[(2R*,6S*)-2,6-dimethylpiperidin-1-yl]carbonyl}-8-methylquinolin-2-yl)-1H-pyrazol-1-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.395947
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3965986
• LogD (pH = 7.4): 3.3966634
• Log P: 3.3966641
• 摩尔折射率: 124.8318 cm^3
• 极化性: 45.718273 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: 3.32
• LOG S: -4.9
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4