3-methyl-4-[3-(5-methylfuran-2-yl)benzoyl]-1-(2-methylpropyl)piperazin-2-one

• ChemBase编号: 360770
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: N1(C(=O)c2cc(c3oc(cc3)C)ccc2)C(C(=O)N(CC1)CC(C)C)C
• Canonical SMILES: CC(CN1CCN(C(C1=O)C)C(=O)c1cccc(c1)c1ccc(o1)C)C
• InChI: InChI=1S/C21H26N2O3/c1-14(2)13-22-10-11-23(16(4)20(22)24)21(25)18-7-5-6-17(12-18)19-9-8-15(3)26-19/h5-9,12,14,16H,10-11,13H2,1-4H3
• InChIKey: DPUDZAGJSWGULO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-4-[3-(5-methylfuran-2-yl)benzoyl]-1-(2-methylpropyl)piperazin-2-one
• IUPAC传统名: 3-methyl-4-[3-(5-methylfuran-2-yl)benzoyl]-1-(2-methylpropyl)piperazin-2-one
• 别名: 1-isobutyl-3-methyl-4-[3-(5-methyl-2-furyl)benzoyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.625944
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.938207
• LogD (pH = 7.4): 2.938207
• Log P: 2.938207
• 摩尔折射率: 101.5759 cm^3
• 极化性: 39.791965 Å^3
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.8
• LOG S: -4.18
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 4