4-[(2S)-2-hydroxy-2-phenylacetyl]-1-phenylpiperazin-2-one

• ChemBase编号: 389545
• 分子式: C18H18N2O3
• 平均质量: 310.34712
• 单一同位素质量: 310.13174245
• SMILES: N1(C(=O)[C@H](c2ccccc2)O)CC(=O)N(CC1)c1ccccc1
• Canonical SMILES: O[C@H](C(=O)N1CCN(C(=O)C1)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C18H18N2O3/c21-16-13-19(11-12-20(16)15-9-5-2-6-10-15)18(23)17(22)14-7-3-1-4-8-14/h1-10,17,22H,11-13H2/t17-/m0/s1
• InChIKey: VAFYZQXCIAPOPV-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2S)-2-hydroxy-2-phenylacetyl]-1-phenylpiperazin-2-one
• IUPAC传统名: 4-[(2S)-2-hydroxy-2-phenylacetyl]-1-phenylpiperazin-2-one
• 别名: 4-[(2S)-2-hydroxy-2-phenylacetyl]-1-phenyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 12.447803
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1410714
• LogD (pH = 7.4): 1.1410676
• Log P: 1.1410714
• 摩尔折射率: 85.8282 cm^3
• 极化性: 33.262608 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: 1.77
• LOG S: -2.98
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3