1-(4-ethoxy-3-methylphenyl)-4-[4-(propan-2-yl)piperazin-1-yl]butane-1,4-dione

• ChemBase编号: 717942
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: N1(C(=O)CCC(=O)c2cc(c(cc2)OCC)C)CCN(CC1)C(C)C
• Canonical SMILES: CCOc1ccc(cc1C)C(=O)CCC(=O)N1CCN(CC1)C(C)C
• InChI: InChI=1S/C20H30N2O3/c1-5-25-19-8-6-17(14-16(19)4)18(23)7-9-20(24)22-12-10-21(11-13-22)15(2)3/h6,8,14-15H,5,7,9-13H2,1-4H3
• InChIKey: LBDDYMDHZGYDMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-ethoxy-3-methylphenyl)-4-[4-(propan-2-yl)piperazin-1-yl]butane-1,4-dione
• IUPAC传统名: 1-(4-ethoxy-3-methylphenyl)-4-(4-isopropylpiperazin-1-yl)butane-1,4-dione
• 别名: 1-(4-ethoxy-3-methylphenyl)-4-(4-isopropylpiperazin-1-yl)-4-oxobutan-1-one

理论计算性质

JChem

• Acid pKa: 15.164167
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9043691
• LogD (pH = 7.4): 2.207058
• Log P: 2.3292263
• 摩尔折射率: 100.4402 cm^3
• 极化性: 38.7662 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.82
• LOG S: -4.99
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7