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

• ChemBase编号: 701706
• 分子式: C22H24N4O
• 平均质量: 360.45216
• 单一同位素质量: 360.19501141
• SMILES: c1(C(=O)N2CCN(c3nc(ccc3)C)CC2)c(nc2c(c1)cc(cc2)C)C
• Canonical SMILES: Cc1cccc(n1)N1CCN(CC1)C(=O)c1cc2cc(C)ccc2nc1C
• InChI: InChI=1S/C22H24N4O/c1-15-7-8-20-18(13-15)14-19(17(3)24-20)22(27)26-11-9-25(10-12-26)21-6-4-5-16(2)23-21/h4-8,13-14H,9-12H2,1-3H3
• InChIKey: YKBOREJIWHGQPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-3-[4-(6-methylpyridin-2-yl)piperazine-1-carbonyl]quinoline
• IUPAC传统名: 2,6-dimethyl-3-[4-(6-methylpyridin-2-yl)piperazine-1-carbonyl]quinoline
• 别名: 2,6-dimethyl-3-{[4-(6-methyl-2-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): 1.7942308
• LogD (pH = 7.4): 3.1144195
• Log P: 3.3200796
• 摩尔折射率: 107.7805 cm^3
• 极化性: 41.561108 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: -5.9
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2