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

• ChemBase编号: 785217
• 分子式: C17H26N2O3
• 平均质量: 306.39994
• 单一同位素质量: 306.1943427
• SMILES: C1(=O)N(CCN(C1C)Cc1c(c(OC)ccc1)O)CC(C)C
• Canonical SMILES: COc1cccc(c1O)CN1CCN(C(=O)C1C)CC(C)C
• InChI: InChI=1S/C17H26N2O3/c1-12(2)10-19-9-8-18(13(3)17(19)21)11-14-6-5-7-15(22-4)16(14)20/h5-7,12-13,20H,8-11H2,1-4H3
• InChIKey: GKCQTHXKFKCZAC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.194673
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.99782425
• LogD (pH = 7.4): 2.1275997
• Log P: 2.2133412
• 摩尔折射率: 87.0141 cm^3
• 极化性: 33.869686 Å^3
• 极化表面积: 53.01 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: 1
• Log P: 3.19
• LOG S: -4.15
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5