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

• ChemBase编号: 584872
• 分子式: C22H20N2O4
• 平均质量: 376.4052
• 单一同位素质量: 376.14230713
• SMILES: c1(C(=O)N2CC(=O)N(c3c(OC)cccc3)CC2)c(c2c(cc1)cccc2)O
• Canonical SMILES: COc1ccccc1N1CCN(CC1=O)C(=O)c1ccc2c(c1O)cccc2
• InChI: InChI=1S/C22H20N2O4/c1-28-19-9-5-4-8-18(19)24-13-12-23(14-20(24)25)22(27)17-11-10-15-6-2-3-7-16(15)21(17)26/h2-11,26H,12-14H2,1H3
• InChIKey: FOEGGDLIIPAQIB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.780058
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0520492
• LogD (pH = 7.4): 2.9043753
• Log P: 3.0543048
• 摩尔折射率: 105.3329 cm^3
• 极化性: 41.215927 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.63
• LOG S: -3.61
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 3