1-(4-ethoxy-3-methylphenyl)-4-[4-(1H-imidazol-2-yl)piperidin-1-yl]butane-1,4-dione

• ChemBase编号: 463656
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: N1(C(=O)CCC(=O)c2cc(c(cc2)OCC)C)CCC(c2ncc[nH]2)CC1
• Canonical SMILES: CCOc1ccc(cc1C)C(=O)CCC(=O)N1CCC(CC1)c1[nH]ccn1
• InChI: InChI=1S/C21H27N3O3/c1-3-27-19-6-4-17(14-15(19)2)18(25)5-7-20(26)24-12-8-16(9-13-24)21-22-10-11-23-21/h4,6,10-11,14,16H,3,5,7-9,12-13H2,1-2H3,(H,22,23)
• InChIKey: YINOXZFVUJKJQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-ethoxy-3-methylphenyl)-4-[4-(1H-imidazol-2-yl)piperidin-1-yl]butane-1,4-dione
• IUPAC传统名: 1-(4-ethoxy-3-methylphenyl)-4-[4-(1H-imidazol-2-yl)piperidin-1-yl]butane-1,4-dione
• 别名: 1-(4-ethoxy-3-methylphenyl)-4-[4-(1H-imidazol-2-yl)-1-piperidinyl]-4-oxo-1-butanone

理论计算性质

JChem

• Acid pKa: 12.8938465
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2147647
• LogD (pH = 7.4): 1.9377737
• Log P: 1.9830205
• 摩尔折射率: 104.4144 cm^3
• 极化性: 39.970135 Å^3
• 极化表面积: 75.29 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: 1
• Log P: 2.38
• LOG S: -3.93
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 7