4-(2-butoxyacetyl)-5-methyl-1-(4-methylphenyl)piperazin-2-one

• ChemBase编号: 785432
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: N1(C(=O)CN(C(C1)C)C(=O)COCCCC)c1ccc(cc1)C
• Canonical SMILES: CCCCOCC(=O)N1CC(=O)N(CC1C)c1ccc(cc1)C
• InChI: InChI=1S/C18H26N2O3/c1-4-5-10-23-13-18(22)19-12-17(21)20(11-15(19)3)16-8-6-14(2)7-9-16/h6-9,15H,4-5,10-13H2,1-3H3
• InChIKey: QNRUTTMUDHTMBG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.2915945
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.101664
• LogD (pH = 7.4): 2.101664
• Log P: 2.101664
• 摩尔折射率: 89.5551 cm^3
• 极化性: 34.720467 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.01
• LOG S: -4.09
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6