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

• ChemBase编号: 332509
• 分子式: C17H24N2O4
• 平均质量: 320.38346
• 单一同位素质量: 320.17360726
• SMILES: N1(C(=O)CN(C(=O)C(CC(C)C)O)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1=O)C(=O)C(CC(C)C)O
• InChI: InChI=1S/C17H24N2O4/c1-12(2)9-15(20)17(22)18-7-8-19(16(21)11-18)13-5-4-6-14(10-13)23-3/h4-6,10,12,15,20H,7-9,11H2,1-3H3
• InChIKey: FIPSISSBQKIKPI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.157853
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8698452
• LogD (pH = 7.4): 0.86984444
• Log P: 0.8698452
• 摩尔折射率: 86.101 cm^3
• 极化性: 33.58262 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.65
• LOG S: -2.95
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5