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

• ChemBase编号: 358042
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: C(=O)(c1c2c(nc(c3cn(nc3)C)c1)ccc(c2)C)N1[C@H](CCC[C@H]1C)C
• Canonical SMILES: Cc1ccc2c(c1)c(cc(n2)c1cnn(c1)C)C(=O)N1[C@H](C)CCC[C@@H]1C
• InChI: InChI=1S/C22H26N4O/c1-14-8-9-20-18(10-14)19(11-21(24-20)17-12-23-25(4)13-17)22(27)26-15(2)6-5-7-16(26)3/h8-13,15-16H,5-7H2,1-4H3/t15-,16+
• InChIKey: QLPADEOTACTKHN-IYBDPMFKSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]-6-methyl-2-(1-methyl-1H-pyrazol-4-yl)quinoline
• IUPAC传统名: 4-[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]-6-methyl-2-(1-methylpyrazol-4-yl)quinoline
• 别名: 4-{[(2R*,6S*)-2,6-dimethylpiperidin-1-yl]carbonyl}-6-methyl-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): 4.086685
• LogD (pH = 7.4): 4.0867653
• Log P: 4.0867662
• 摩尔折射率: 118.5395 cm^3
• 极化性: 43.286896 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: 4.02
• LOG S: -5.27
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 2