1-[7,8-dimethyl-2-(1-methyl-1H-pyrazol-4-yl)quinoline-4-carbonyl]-N,N-dimethylpiperidin-3-amine

• ChemBase编号: 344967
• 分子式: C23H29N5O
• 平均质量: 391.50926
• 单一同位素质量: 391.23721057
• SMILES: c1(C(=O)N2CC(N(C)C)CCC2)c2c(nc(c3cn(nc3)C)c1)c(c(cc2)C)C
• Canonical SMILES: CN(C1CCCN(C1)C(=O)c1cc(nc2c1ccc(c2C)C)c1cnn(c1)C)C
• InChI: InChI=1S/C23H29N5O/c1-15-8-9-19-20(23(29)28-10-6-7-18(14-28)26(3)4)11-21(25-22(19)16(15)2)17-12-24-27(5)13-17/h8-9,11-13,18H,6-7,10,14H2,1-5H3
• InChIKey: KXWNZXOUDKGXNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7,8-dimethyl-2-(1-methyl-1H-pyrazol-4-yl)quinoline-4-carbonyl]-N,N-dimethylpiperidin-3-amine
• IUPAC传统名: 1-[7,8-dimethyl-2-(1-methylpyrazol-4-yl)quinoline-4-carbonyl]-N,N-dimethylpiperidin-3-amine
• 别名: 1-{[7,8-dimethyl-2-(1-methyl-1H-pyrazol-4-yl)quinolin-4-yl]carbonyl}-N,N-dimethylpiperidin-3-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.24267055
• LogD (pH = 7.4): 1.8721786
• Log P: 3.4008806
• 摩尔折射率: 127.8314 cm^3
• 极化性: 46.572685 Å^3
• 极化表面积: 54.26 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: 4
• 质子供体: 0
• Log P: 3.32
• LOG S: -4.89
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 3