4-[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]-2-(1-ethyl-1H-pyrazol-4-yl)-7-methylquinoline

• ChemBase编号: 513456
• 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)CC)c1)cc(cc2)C)N1[C@H](CCC[C@H]1C)C
• Canonical SMILES: CCn1ncc(c1)c1nc2cc(C)ccc2c(c1)C(=O)N1[C@H](C)CCC[C@@H]1C
• InChI: InChI=1S/C23H28N4O/c1-5-26-14-18(13-24-26)21-12-20(19-10-9-15(2)11-22(19)25-21)23(28)27-16(3)7-6-8-17(27)4/h9-14,16-17H,5-8H2,1-4H3/t16-,17+
• InChIKey: QZNWTEWRIMIDQG-CALCHBBNSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]-2-(1-ethyl-1H-pyrazol-4-yl)-7-methylquinoline
• IUPAC传统名: 4-[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]-2-(1-ethylpyrazol-4-yl)-7-methylquinoline
• 别名: 4-{[(2R*,6S*)-2,6-dimethylpiperidin-1-yl]carbonyl}-2-(1-ethyl-1H-pyrazol-4-yl)-7-methylquinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.4434576
• LogD (pH = 7.4): 4.4435725
• Log P: 4.443574
• 摩尔折射率: 123.2881 cm^3
• 极化性: 45.133526 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.54
• LOG S: -5.83
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3