4-[2-(2-hydroxyphenoxy)acetyl]-1-(3-methoxyphenyl)piperazin-2-one

• ChemBase编号: 636104
• 分子式: C19H20N2O5
• 平均质量: 356.3725
• 单一同位素质量: 356.13722175
• SMILES: N1(C(=O)CN(C(=O)COc2c(O)cccc2)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1=O)C(=O)COc1ccccc1O
• InChI: InChI=1S/C19H20N2O5/c1-25-15-6-4-5-14(11-15)21-10-9-20(12-18(21)23)19(24)13-26-17-8-3-2-7-16(17)22/h2-8,11,22H,9-10,12-13H2,1H3
• InChIKey: IXORRTNLXHWLNY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.925736
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0775409
• LogD (pH = 7.4): 1.0762732
• Log P: 1.0775571
• 摩尔折射率: 94.1743 cm^3
• 极化性: 36.48334 Å^3
• 极化表面积: 79.31 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: 5
• 质子供体: 1
• Log P: 1.03
• LOG S: -2.68
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 5