4-(furan-3-ylmethyl)-5-methyl-1-(2-methylphenyl)piperazin-2-one

• ChemBase编号: 437029
• 分子式: C17H20N2O2
• 平均质量: 284.3529
• 单一同位素质量: 284.15247789
• SMILES: N1(C(=O)CN(C(C1)C)Cc1cocc1)c1c(C)cccc1
• Canonical SMILES: CC1CN(C(=O)CN1Cc1ccoc1)c1ccccc1C
• InChI: InChI=1S/C17H20N2O2/c1-13-5-3-4-6-16(13)19-9-14(2)18(11-17(19)20)10-15-7-8-21-12-15/h3-8,12,14H,9-11H2,1-2H3
• InChIKey: NDYPTNKMCWDROD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(furan-3-ylmethyl)-5-methyl-1-(2-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-(furan-3-ylmethyl)-5-methyl-1-(2-methylphenyl)piperazin-2-one
• 别名: 4-(3-furylmethyl)-5-methyl-1-(2-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 17.521717
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.11506
• LogD (pH = 7.4): 2.5789957
• Log P: 2.589711
• 摩尔折射率: 82.0829 cm^3
• 极化性: 31.589554 Å^3
• 极化表面积: 36.69 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: 0
• Log P: 2.74
• LOG S: -3.61
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 3