4-(2-hydroxy-4-methylpentanoyl)-1-[(4-methoxyphenyl)methyl]piperazin-2-one

• ChemBase编号: 539666
• 分子式: C18H26N2O4
• 平均质量: 334.41004
• 单一同位素质量: 334.18925732
• SMILES: N1(C(=O)C(CC(C)C)O)CC(=O)N(Cc2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)CN1CCN(CC1=O)C(=O)C(CC(C)C)O
• InChI: InChI=1S/C18H26N2O4/c1-13(2)10-16(21)18(23)20-9-8-19(17(22)12-20)11-14-4-6-15(24-3)7-5-14/h4-7,13,16,21H,8-12H2,1-3H3
• InChIKey: DAKWLFOLENXMEO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.16104
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9363599
• LogD (pH = 7.4): 0.93635917
• Log P: 0.9363599
• 摩尔折射率: 90.936 cm^3
• 极化性: 35.427464 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.47
• LOG S: -2.89
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 6