4-(3-hydroxynaphthalene-2-carbonyl)-5-methyl-1-(4-methylphenyl)piperazin-2-one

• ChemBase编号: 619647
• 分子式: C23H22N2O3
• 平均质量: 374.43238
• 单一同位素质量: 374.16304257
• SMILES: N1(C(=O)c2cc3c(cc2O)cccc3)CC(=O)N(CC1C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CC(C)N(CC1=O)C(=O)c1cc2ccccc2cc1O
• InChI: InChI=1S/C23H22N2O3/c1-15-7-9-19(10-8-15)25-13-16(2)24(14-22(25)27)23(28)20-11-17-5-3-4-6-18(17)12-21(20)26/h3-12,16,26H,13-14H2,1-2H3
• InChIKey: GBNMYZCQYPGXNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-hydroxynaphthalene-2-carbonyl)-5-methyl-1-(4-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-(3-hydroxynaphthalene-2-carbonyl)-5-methyl-1-(4-methylphenyl)piperazin-2-one
• 别名: 4-(3-hydroxy-2-naphthoyl)-5-methyl-1-(4-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 7.9381943
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.1404037
• LogD (pH = 7.4): 4.032453
• Log P: 4.1419725
• 摩尔折射率: 108.3297 cm^3
• 极化性: 42.310177 Å^3
• 极化表面积: 60.85 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: 3.35
• LOG S: -4.21
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 2