4-[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]-2-(1-ethyl-1H-pyrazol-4-yl)-8-methylquinoline

• ChemBase编号: 351144
• 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)c(ccc2)C)N1[C@H](CCC[C@H]1C)C
• Canonical SMILES: CCn1ncc(c1)c1cc(C(=O)N2[C@H](C)CCC[C@@H]2C)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C23H28N4O/c1-5-26-14-18(13-24-26)21-12-20(19-11-6-8-15(2)22(19)25-21)23(28)27-16(3)9-7-10-17(27)4/h6,8,11-14,16-17H,5,7,9-10H2,1-4H3/t16-,17+
• InChIKey: XMYJFZDXLHDYDS-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)-8-methylquinoline
• IUPAC传统名: 4-[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]-2-(1-ethylpyrazol-4-yl)-8-methylquinoline
• 别名: 4-{[(2R*,6S*)-2,6-dimethylpiperidin-1-yl]carbonyl}-2-(1-ethyl-1H-pyrazol-4-yl)-8-methylquinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.4435067
• LogD (pH = 7.4): 4.4435735
• Log P: 4.443574
• 摩尔折射率: 123.2881 cm^3
• 极化性: 45.1346 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