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

• ChemBase编号: 472139
• 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)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1N1CCN(CC1=O)C(=O)c1ccc(c(c1)O)C
• InChI: InChI=1S/C19H20N2O4/c1-13-7-8-14(11-16(13)22)19(24)20-9-10-21(18(23)12-20)15-5-3-4-6-17(15)25-2/h3-8,11,22H,9-10,12H2,1-2H3
• InChIKey: IKYQJYIKNHZAIU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.19594
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9281625
• LogD (pH = 7.4): 1.9213989
• Log P: 1.9282494
• 摩尔折射率: 93.9239 cm^3
• 极化性: 35.49406 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: 1.51
• LOG S: -2.39
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 3