3-(2-hydroxyethyl)-4-(4-methoxy-3,5-dimethylbenzoyl)piperazin-2-one

• ChemBase编号: 452423
• 分子式: C16H22N2O4
• 平均质量: 306.35688
• 单一同位素质量: 306.15795719
• SMILES: N1(C(=O)c2cc(c(c(c2)C)OC)C)C(C(=O)NCC1)CCO
• Canonical SMILES: OCCC1C(=O)NCCN1C(=O)c1cc(C)c(c(c1)C)OC
• InChI: InChI=1S/C16H22N2O4/c1-10-8-12(9-11(2)14(10)22-3)16(21)18-6-5-17-15(20)13(18)4-7-19/h8-9,13,19H,4-7H2,1-3H3,(H,17,20)
• InChIKey: RQXOPMNLVSYCAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-hydroxyethyl)-4-(4-methoxy-3,5-dimethylbenzoyl)piperazin-2-one
• IUPAC传统名: 3-(2-hydroxyethyl)-4-(4-methoxy-3,5-dimethylbenzoyl)piperazin-2-one
• 别名: 3-(2-hydroxyethyl)-4-(4-methoxy-3,5-dimethylbenzoyl)piperazin-2-one

理论计算性质

JChem

• Acid pKa: 13.737071
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.44541544
• LogD (pH = 7.4): 0.4454154
• Log P: 0.4454156
• 摩尔折射率: 83.2129 cm^3
• 极化性: 31.401651 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.62
• LOG S: -2.21
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 4