3-butyl-4-[(3,4-dihydroxyphenyl)methyl]-1-methylpiperazin-2-one

• ChemBase编号: 580330
• 分子式: C16H24N2O3
• 平均质量: 292.37336
• 单一同位素质量: 292.17869264
• SMILES: C1(=O)C(N(Cc2cc(c(cc2)O)O)CCN1C)CCCC
• Canonical SMILES: CCCCC1N(CCN(C1=O)C)Cc1ccc(c(c1)O)O
• InChI: InChI=1S/C16H24N2O3/c1-3-4-5-13-16(21)17(2)8-9-18(13)11-12-6-7-14(19)15(20)10-12/h6-7,10,13,19-20H,3-5,8-9,11H2,1-2H3
• InChIKey: FDIXAABNORNTOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-butyl-4-[(3,4-dihydroxyphenyl)methyl]-1-methylpiperazin-2-one
• IUPAC传统名: 3-butyl-4-[(3,4-dihydroxyphenyl)methyl]-1-methylpiperazin-2-one
• 别名: 3-butyl-4-(3,4-dihydroxybenzyl)-1-methylpiperazin-2-one

理论计算性质

JChem

• Acid pKa: 9.25366
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3618587
• LogD (pH = 7.4): 2.1946414
• Log P: 2.2348037
• 摩尔折射率: 82.5136 cm^3
• 极化性: 31.958218 Å^3
• 极化表面积: 64.01 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: 2
• Log P: 1.58
• LOG S: -2.1
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 5