4-[(2-methylprop-2-en-1-yl)oxy]-N-{3-oxo-3-[4-(propan-2-yl)piperazin-1-yl]propyl}benzamide

• ChemBase编号: 662721
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: N1(C(=O)CCNC(=O)c2ccc(OCC(=C)C)cc2)CCN(CC1)C(C)C
• Canonical SMILES: CC(=C)COc1ccc(cc1)C(=O)NCCC(=O)N1CCN(CC1)C(C)C
• InChI: InChI=1S/C21H31N3O3/c1-16(2)15-27-19-7-5-18(6-8-19)21(26)22-10-9-20(25)24-13-11-23(12-14-24)17(3)4/h5-8,17H,1,9-15H2,2-4H3,(H,22,26)
• InChIKey: FKHQGSNDHMYCES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-methylprop-2-en-1-yl)oxy]-N-{3-oxo-3-[4-(propan-2-yl)piperazin-1-yl]propyl}benzamide
• IUPAC传统名: N-[3-(4-isopropylpiperazin-1-yl)-3-oxopropyl]-4-[(2-methylprop-2-en-1-yl)oxy]benzamide
• 别名: N-[3-(4-isopropylpiperazin-1-yl)-3-oxopropyl]-4-[(2-methylprop-2-en-1-yl)oxy]benzamide

理论计算性质

JChem

• Acid pKa: 15.055548
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.25744453
• LogD (pH = 7.4): 1.4208736
• Log P: 1.8404101
• 摩尔折射率: 107.5581 cm^3
• 极化性: 41.381687 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.53
• LOG S: -4.94
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8