5-butyl-4-(2-methylfuran-3-carbonyl)-1-(3-methylphenyl)piperazin-2-one

• ChemBase编号: 500442
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: N1(C(=O)c2c(occ2)C)CC(=O)N(CC1CCCC)c1cc(ccc1)C
• Canonical SMILES: CCCCC1CN(c2cccc(c2)C)C(=O)CN1C(=O)c1ccoc1C
• InChI: InChI=1S/C21H26N2O3/c1-4-5-8-18-13-22(17-9-6-7-15(2)12-17)20(24)14-23(18)21(25)19-10-11-26-16(19)3/h6-7,9-12,18H,4-5,8,13-14H2,1-3H3
• InChIKey: BFHFYNKESYLEGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-butyl-4-(2-methylfuran-3-carbonyl)-1-(3-methylphenyl)piperazin-2-one
• IUPAC传统名: 5-butyl-4-(2-methylfuran-3-carbonyl)-1-(3-methylphenyl)piperazin-2-one
• 别名: 5-butyl-4-(2-methyl-3-furoyl)-1-(3-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.27941
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.5575275
• LogD (pH = 7.4): 3.5575275
• Log P: 3.5575275
• 摩尔折射率: 101.2877 cm^3
• 极化性: 38.356876 Å^3
• 极化表面积: 53.76 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: 3
• 质子供体: 0
• Log P: 3.97
• LOG S: -5.17
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 5