4-(2-hydroxynaphthalene-1-carbonyl)-1-(4-methylphenyl)piperazin-2-one

• ChemBase编号: 728133
• 分子式: C22H20N2O3
• 平均质量: 360.4058
• 单一同位素质量: 360.14739251
• SMILES: c1(C(=O)N2CC(=O)N(CC2)c2ccc(cc2)C)c2c(ccc1O)cccc2
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1=O)C(=O)c1c(O)ccc2c1cccc2
• InChI: InChI=1S/C22H20N2O3/c1-15-6-9-17(10-7-15)24-13-12-23(14-20(24)26)22(27)21-18-5-3-2-4-16(18)8-11-19(21)25/h2-11,25H,12-14H2,1H3
• InChIKey: QCTLQCDTLOCYFH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.977861
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7239654
• LogD (pH = 7.4): 3.6243887
• Log P: 3.7253973
• 摩尔折射率: 103.9109 cm^3
• 极化性: 40.468727 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: 2.86
• LOG S: -3.69
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 2