4-(3-hydroxy-4-methylbenzoyl)-1-(3-methoxyphenyl)piperazin-2-one

• ChemBase编号: 641863
• 分子式: C19H20N2O4
• 平均质量: 340.3731
• 单一同位素质量: 340.14230713
• SMILES: N1(C(=O)CN(C(=O)c2cc(c(cc2)C)O)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1=O)C(=O)c1ccc(c(c1)O)C
• InChI: InChI=1S/C19H20N2O4/c1-13-6-7-14(10-17(13)22)19(24)20-8-9-21(18(23)12-20)15-4-3-5-16(11-15)25-2/h3-7,10-11,22H,8-9,12H2,1-2H3
• InChIKey: ALZKHTYFBZNNQL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.195941
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9281625
• LogD (pH = 7.4): 1.921399
• Log P: 1.9282494
• 摩尔折射率: 93.9239 cm^3
• 极化性: 35.492718 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.34
• LOG S: -2.25
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 3