4-(2-hydroxy-3-methylbutanoyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one

• ChemBase编号: 822833
• 分子式: C17H24N2O4
• 平均质量: 320.38346
• 单一同位素质量: 320.17360726
• SMILES: N1(C(=O)C(C(C)C)O)CC(=O)N(Cc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1=O)C(=O)C(C(C)C)O
• InChI: InChI=1S/C17H24N2O4/c1-12(2)16(21)17(22)19-8-7-18(15(20)11-19)10-13-5-4-6-14(9-13)23-3/h4-6,9,12,16,21H,7-8,10-11H2,1-3H3
• InChIKey: DIVFTRZGTSTPII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-hydroxy-3-methylbutanoyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-(2-hydroxy-3-methylbutanoyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one
• 别名: 4-(2-hydroxy-3-methylbutanoyl)-1-(3-methoxybenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 12.944076
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.56974494
• LogD (pH = 7.4): 0.5697437
• Log P: 0.56974494
• 摩尔折射率: 86.258 cm^3
• 极化性: 33.591824 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: 0.93
• LOG S: -2.33
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5