1-ethyl-4-[(4-hydroxy-3-methylphenyl)methyl]-3-methylpiperazin-2-one

• ChemBase编号: 760258
• 分子式: C15H22N2O2
• 平均质量: 262.34738
• 单一同位素质量: 262.16812795
• SMILES: C1(=O)C(N(Cc2cc(c(cc2)O)C)CCN1CC)C
• Canonical SMILES: CCN1CCN(C(C1=O)C)Cc1ccc(c(c1)C)O
• InChI: InChI=1S/C15H22N2O2/c1-4-16-7-8-17(12(3)15(16)19)10-13-5-6-14(18)11(2)9-13/h5-6,9,12,18H,4,7-8,10H2,1-3H3
• InChIKey: VXZZGVKFYZCKRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-[(4-hydroxy-3-methylphenyl)methyl]-3-methylpiperazin-2-one
• IUPAC传统名: 1-ethyl-4-[(4-hydroxy-3-methylphenyl)methyl]-3-methylpiperazin-2-one
• 别名: 1-ethyl-4-(4-hydroxy-3-methylbenzyl)-3-methylpiperazin-2-one

理论计算性质

JChem

• Acid pKa: 9.849837
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9444161
• LogD (pH = 7.4): 1.9423527
• Log P: 1.9969387
• 摩尔折射率: 76.5965 cm^3
• 极化性: 29.431063 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.58
• LOG S: -1.88
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3