2-[4-(2,6-dimethylquinoline-3-carbonyl)piperazin-1-yl]phenol

• ChemBase编号: 842193
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: c1(C(=O)N2CCN(c3c(O)cccc3)CC2)c(nc2c(c1)cc(cc2)C)C
• Canonical SMILES: Cc1ccc2c(c1)cc(c(n2)C)C(=O)N1CCN(CC1)c1ccccc1O
• InChI: InChI=1S/C22H23N3O2/c1-15-7-8-19-17(13-15)14-18(16(2)23-19)22(27)25-11-9-24(10-12-25)20-5-3-4-6-21(20)26/h3-8,13-14,26H,9-12H2,1-2H3
• InChIKey: ZQZZCBMWQBIHDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2,6-dimethylquinoline-3-carbonyl)piperazin-1-yl]phenol
• IUPAC传统名: 2-[4-(2,6-dimethylquinoline-3-carbonyl)piperazin-1-yl]phenol
• 别名: 2-{4-[(2,6-dimethyl-3-quinolinyl)carbonyl]-1-piperazinyl}phenol

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 10.1981945
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4926946
• LogD (pH = 7.4): 3.5074701
• Log P: 3.508359
• 摩尔折射率: 107.0133 cm^3
• 极化性: 41.294502 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 2

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.56
• LOG S: -5.74
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 2