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

• ChemBase编号: 452336
• 分子式: C21H22N4O
• 平均质量: 346.42558
• 单一同位素质量: 346.17936134
• SMILES: c1(C(=O)N2CCN(CC2)c2cnccc2)c(nc2c(c1)cc(cc2)C)C
• Canonical SMILES: Cc1ccc2c(c1)cc(c(n2)C)C(=O)N1CCN(CC1)c1cccnc1
• InChI: InChI=1S/C21H22N4O/c1-15-5-6-20-17(12-15)13-19(16(2)23-20)21(26)25-10-8-24(9-11-25)18-4-3-7-22-14-18/h3-7,12-14H,8-11H2,1-2H3
• InChIKey: MDNBNNYFSMMJKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-3-[4-(pyridin-3-yl)piperazine-1-carbonyl]quinoline
• IUPAC传统名: 2,6-dimethyl-3-[4-(pyridin-3-yl)piperazine-1-carbonyl]quinoline
• 别名: 2,6-dimethyl-3-{[4-(3-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): 2.2911198
• LogD (pH = 7.4): 2.588338
• Log P: 2.5942519
• 摩尔折射率: 102.8755 cm^3
• 极化性: 39.794327 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: 2.28
• LOG S: -4.44
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2