4-[(2S)-3-hydroxy-2-(methylamino)propanoyl]-1-(2-phenylphenyl)piperazin-2-one

• ChemBase编号: 573846
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: N1(C(=O)CN(C(=O)[C@@H](NC)CO)CC1)c1c(c2ccccc2)cccc1
• Canonical SMILES: CN[C@H](C(=O)N1CCN(C(=O)C1)c1ccccc1c1ccccc1)CO
• InChI: InChI=1S/C20H23N3O3/c1-21-17(14-24)20(26)22-11-12-23(19(25)13-22)18-10-6-5-9-16(18)15-7-3-2-4-8-15/h2-10,17,21,24H,11-14H2,1H3/t17-/m0/s1
• InChIKey: JWJVXUNJVDJNDL-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2S)-3-hydroxy-2-(methylamino)propanoyl]-1-(2-phenylphenyl)piperazin-2-one
• IUPAC传统名: 4-[(2S)-3-hydroxy-2-(methylamino)propanoyl]-1-(2-phenylphenyl)piperazin-2-one
• 别名: 1-(2-biphenylyl)-4-(N-methyl-L-seryl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.758591
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7670354
• LogD (pH = 7.4): -0.032869518
• Log P: 0.69942033
• 摩尔折射率: 99.0762 cm^3
• 极化性: 39.830914 Å^3
• 极化表面积: 72.88 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: 2
• Log P: 2.0
• LOG S: -3.48
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 5