4-[(2R)-2-hydroxy-2-(naphthalen-2-yl)acetyl]-1-(4-methylphenyl)piperazin-2-one

• ChemBase编号: 763924
• 分子式: C23H22N2O3
• 平均质量: 374.43238
• 单一同位素质量: 374.16304257
• SMILES: N1(C(=O)[C@@H](c2cc3c(cc2)cccc3)O)CC(=O)N(CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1=O)C(=O)[C@@H](c1ccc2c(c1)cccc2)O
• InChI: InChI=1S/C23H22N2O3/c1-16-6-10-20(11-7-16)25-13-12-24(15-21(25)26)23(28)22(27)19-9-8-17-4-2-3-5-18(17)14-19/h2-11,14,22,27H,12-13,15H2,1H3/t22-/m1/s1
• InChIKey: XPGOOLPDHNSWCS-JOCHJYFZSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2R)-2-hydroxy-2-(naphthalen-2-yl)acetyl]-1-(4-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-[(2R)-2-hydroxy-2-(naphthalen-2-yl)acetyl]-1-(4-methylphenyl)piperazin-2-one
• 别名: 4-[(2R)-2-hydroxy-2-(2-naphthyl)acetyl]-1-(4-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 12.405887
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6439695
• LogD (pH = 7.4): 2.6439652
• Log P: 2.6439695
• 摩尔折射率: 107.3196 cm^3
• 极化性: 42.53806 Å^3
• 极化表面积: 60.85 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: 3
• 质子供体: 1
• Log P: 3.46
• LOG S: -4.88
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3