N-[2-hydroxy-3-(piperazin-1-yl)propyl]-2,6-dimethylquinoline-4-carboxamide

• ChemBase编号: 343862
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(c2c(nc(c1)C)ccc(c2)C)C(=O)NCC(CN1CCNCC1)O
• Canonical SMILES: OC(CN1CCNCC1)CNC(=O)c1cc(C)nc2c1cc(C)cc2
• InChI: InChI=1S/C19H26N4O2/c1-13-3-4-18-16(9-13)17(10-14(2)22-18)19(25)21-11-15(24)12-23-7-5-20-6-8-23/h3-4,9-10,15,20,24H,5-8,11-12H2,1-2H3,(H,21,25)
• InChIKey: OFYKZRDQHQHUJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-hydroxy-3-(piperazin-1-yl)propyl]-2,6-dimethylquinoline-4-carboxamide
• IUPAC传统名: N-[2-hydroxy-3-(piperazin-1-yl)propyl]-2,6-dimethylquinoline-4-carboxamide
• 别名: N-[2-hydroxy-3-(1-piperazinyl)propyl]-2,6-dimethyl-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.423914
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.461083
• LogD (pH = 7.4): -1.1294502
• Log P: 0.7023896
• 摩尔折射率: 98.3241 cm^3
• 极化性: 39.14624 Å^3
• 极化表面积: 77.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.01
• LOG S: -3.41
• 极化表面积: 77.49 Å^2
• 可自由旋转的化学键: 5