4-(2-hydroxy-5-methylbenzoyl)-1-(3-methoxyphenyl)piperazin-2-one

• ChemBase编号: 319973
• 分子式: C19H20N2O4
• 平均质量: 340.3731
• 单一同位素质量: 340.14230713
• SMILES: C(=O)(c1c(ccc(c1)C)O)N1CC(=O)N(c2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1=O)C(=O)c1cc(C)ccc1O
• InChI: InChI=1S/C19H20N2O4/c1-13-6-7-17(22)16(10-13)19(24)20-8-9-21(18(23)12-20)14-4-3-5-15(11-14)25-2/h3-7,10-11,22H,8-9,12H2,1-2H3
• InChIKey: YLOKMGWAJBDCEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-hydroxy-5-methylbenzoyl)-1-(3-methoxyphenyl)piperazin-2-one
• IUPAC传统名: 4-(2-hydroxy-5-methylbenzoyl)-1-(3-methoxyphenyl)piperazin-2-one
• 别名: 4-(2-hydroxy-5-methylbenzoyl)-1-(3-methoxyphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 8.523055
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5778406
• LogD (pH = 7.4): 2.5469313
• Log P: 2.5782495
• 摩尔折射率: 93.9239 cm^3
• 极化性: 35.493366 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: 1.7
• LOG S: -2.55
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 3