4-[4-(2,5,7-trimethylquinoline-4-carbonyl)piperazin-1-yl]phenol

• ChemBase编号: 558712
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: C(=O)(c1c2c(nc(c1)C)cc(cc2C)C)N1CCN(c2ccc(cc2)O)CC1
• Canonical SMILES: Oc1ccc(cc1)N1CCN(CC1)C(=O)c1cc(C)nc2c1c(C)cc(c2)C
• InChI: InChI=1S/C23H25N3O2/c1-15-12-16(2)22-20(14-17(3)24-21(22)13-15)23(28)26-10-8-25(9-11-26)18-4-6-19(27)7-5-18/h4-7,12-14,27H,8-11H2,1-3H3
• InChIKey: HZMNKEWHIPPWAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(2,5,7-trimethylquinoline-4-carbonyl)piperazin-1-yl]phenol
• IUPAC传统名: 4-[4-(2,5,7-trimethylquinoline-4-carbonyl)piperazin-1-yl]phenol
• 别名: 4-{4-[(2,5,7-trimethylquinolin-4-yl)carbonyl]piperazin-1-yl}phenol

理论计算性质

JChem

• Acid pKa: 10.298345
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9652314
• LogD (pH = 7.4): 4.0204716
• Log P: 4.0217805
• 摩尔折射率: 112.0545 cm^3
• 极化性: 43.058815 Å^3
• 极化表面积: 56.67 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: 1
• Log P: 3.06
• LOG S: -4.55
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 2