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

• ChemBase编号: 760229
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: N1(C(=O)[C@H](Cc2ccccc2)O)CC(=O)N(Cc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1=O)C(=O)[C@H](Cc1ccccc1)O
• InChI: InChI=1S/C21H24N2O4/c1-27-18-9-5-8-17(12-18)14-22-10-11-23(15-20(22)25)21(26)19(24)13-16-6-3-2-4-7-16/h2-9,12,19,24H,10-11,13-15H2,1H3/t19-/m0/s1
• InChIKey: WEIJVICKSKXKPT-IBGZPJMESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.077536
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3385761
• LogD (pH = 7.4): 1.3385752
• Log P: 1.3385761
• 摩尔折射率: 101.8814 cm^3
• 极化性: 39.481747 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.9
• LOG S: -3.51
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 6