4-[(2R)-2-hydroxy-2-phenylacetyl]-1-(2-methoxyphenyl)piperazin-2-one

• ChemBase编号: 382116
• 分子式: C19H20N2O4
• 平均质量: 340.3731
• 单一同位素质量: 340.14230713
• SMILES: N1(C(=O)CN(C(=O)[C@@H](c2ccccc2)O)CC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1N1CCN(CC1=O)C(=O)[C@@H](c1ccccc1)O
• InChI: InChI=1S/C19H20N2O4/c1-25-16-10-6-5-9-15(16)21-12-11-20(13-17(21)22)19(24)18(23)14-7-3-2-4-8-14/h2-10,18,23H,11-13H2,1H3/t18-/m1/s1
• InChIKey: JIXMKVTYYKRHNQ-GOSISDBHSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2R)-2-hydroxy-2-phenylacetyl]-1-(2-methoxyphenyl)piperazin-2-one
• IUPAC传统名: 4-[(2R)-2-hydroxy-2-phenylacetyl]-1-(2-methoxyphenyl)piperazin-2-one
• 别名: 4-[(2R)-2-hydroxy-2-phenylacetyl]-1-(2-methoxyphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 12.447733
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.98340017
• LogD (pH = 7.4): 0.98339635
• Log P: 0.9834002
• 摩尔折射率: 92.2914 cm^3
• 极化性: 35.792065 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.01
• LOG S: -3.4
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 4