2,6-dimethyl-3-[4-(3-methylpyridin-4-yl)piperazine-1-carbonyl]quinoline

• ChemBase编号: 405503
• 分子式: C22H24N4O
• 平均质量: 360.45216
• 单一同位素质量: 360.19501141
• SMILES: c1(C(=O)N2CCN(c3c(cncc3)C)CC2)c(nc2c(c1)cc(cc2)C)C
• Canonical SMILES: Cc1ccc2c(c1)cc(c(n2)C)C(=O)N1CCN(CC1)c1ccncc1C
• InChI: InChI=1S/C22H24N4O/c1-15-4-5-20-18(12-15)13-19(17(3)24-20)22(27)26-10-8-25(9-11-26)21-6-7-23-14-16(21)2/h4-7,12-14H,8-11H2,1-3H3
• InChIKey: MJCPPQXUVPBMTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-3-[4-(3-methylpyridin-4-yl)piperazine-1-carbonyl]quinoline
• IUPAC传统名: 2,6-dimethyl-3-[4-(3-methylpyridin-4-yl)piperazine-1-carbonyl]quinoline
• 别名: 2,6-dimethyl-3-{[4-(3-methyl-4-pyridinyl)-1-piperazinyl]carbonyl}quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1078722
• LogD (pH = 7.4): 2.1846418
• Log P: 3.1076732
• 摩尔折射率: 107.9167 cm^3
• 极化性: 41.556572 Å^3
• 极化表面积: 49.33 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: 2.78
• LOG S: -5.1
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2