4-[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]-6,8-dimethyl-2-(1-methyl-1H-pyrazol-4-yl)quinoline

• ChemBase编号: 368779
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: C(=O)(c1c2c(nc(c3cn(nc3)C)c1)c(cc(c2)C)C)N1[C@H](CCC[C@H]1C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(cc(n2)c1cnn(c1)C)C(=O)N1[C@H](C)CCC[C@@H]1C
• InChI: InChI=1S/C23H28N4O/c1-14-9-15(2)22-19(10-14)20(11-21(25-22)18-12-24-26(5)13-18)23(28)27-16(3)7-6-8-17(27)4/h9-13,16-17H,6-8H2,1-5H3/t16-,17+
• InChIKey: QGRHQSBBYVFTEM-CALCHBBNSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]-6,8-dimethyl-2-(1-methyl-1H-pyrazol-4-yl)quinoline
• IUPAC传统名: 4-[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]-6,8-dimethyl-2-(1-methylpyrazol-4-yl)quinoline
• 别名: 4-{[(2R*,6S*)-2,6-dimethylpiperidin-1-yl]carbonyl}-6,8-dimethyl-2-(1-methyl-1H-pyrazol-4-yl)quinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.6001067
• LogD (pH = 7.4): 4.6001863
• Log P: 4.600188
• 摩尔折射率: 123.5807 cm^3
• 极化性: 45.052345 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.51
• LOG S: -5.8
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 2