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

• ChemBase编号: 553015
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: N1(C(=O)CN(CC1)CC[C@@H](c1ccccc1)O)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1=O)CC[C@@H](c1ccccc1)O
• InChI: InChI=1S/C20H24N2O3/c1-25-18-9-5-8-17(14-18)22-13-12-21(15-20(22)24)11-10-19(23)16-6-3-2-4-7-16/h2-9,14,19,23H,10-13,15H2,1H3/t19-/m0/s1
• InChIKey: BPXXEZNBRBVFCE-IBGZPJMESA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 97.4006 cm^3
• 极化性: 37.93883 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.443125
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0188956
• LogD (pH = 7.4): 1.7652695
• Log P: 1.7914225

Provided by Chembridge

• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 1.87
• LOG S: -3.28