4-(6-methoxyhexanoyl)-5-methyl-1-(4-methylphenyl)piperazin-2-one

• ChemBase编号: 493898
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: N1(C(=O)CN(C(C1)C)C(=O)CCCCCOC)c1ccc(cc1)C
• Canonical SMILES: COCCCCCC(=O)N1CC(=O)N(CC1C)c1ccc(cc1)C
• InChI: InChI=1S/C19H28N2O3/c1-15-8-10-17(11-9-15)21-13-16(2)20(14-19(21)23)18(22)7-5-4-6-12-24-3/h8-11,16H,4-7,12-14H2,1-3H3
• InChIKey: IRNCJBGDXREFGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(6-methoxyhexanoyl)-5-methyl-1-(4-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-(6-methoxyhexanoyl)-5-methyl-1-(4-methylphenyl)piperazin-2-one
• 别名: 4-(6-methoxyhexanoyl)-5-methyl-1-(4-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.294402
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1925762
• LogD (pH = 7.4): 2.1925762
• Log P: 2.1925762
• 摩尔折射率: 94.3379 cm^3
• 极化性: 36.560062 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.16
• LOG S: -3.47
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7