4-[(2S)-2-hydroxy-3-phenylpropanoyl]-1-(3-methoxyphenyl)piperazin-2-one

• ChemBase编号: 555215
• 分子式: C20H22N2O4
• 平均质量: 354.39968
• 单一同位素质量: 354.15795719
• SMILES: N1(C(=O)CN(C(=O)[C@H](Cc2ccccc2)O)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1=O)C(=O)[C@H](Cc1ccccc1)O
• InChI: InChI=1S/C20H22N2O4/c1-26-17-9-5-8-16(13-17)22-11-10-21(14-19(22)24)20(25)18(23)12-15-6-3-2-4-7-15/h2-9,13,18,23H,10-12,14H2,1H3/t18-/m0/s1
• InChIKey: YRJPUHVZEJBNTJ-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2S)-2-hydroxy-3-phenylpropanoyl]-1-(3-methoxyphenyl)piperazin-2-one
• IUPAC传统名: 4-[(2S)-2-hydroxy-3-phenylpropanoyl]-1-(3-methoxyphenyl)piperazin-2-one
• 别名: 4-[(2S)-2-hydroxy-3-phenylpropanoyl]-1-(3-methoxyphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.074903
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2720615
• LogD (pH = 7.4): 1.2720605
• Log P: 1.2720615
• 摩尔折射率: 97.0464 cm^3
• 极化性: 37.633755 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.09
• LOG S: -3.57
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5