4-[(2-butyl-1H-imidazol-4-yl)methyl]-1-(4-methoxyphenyl)-3-methylpiperazin-2-one

• ChemBase编号: 445924
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: C1(=O)N(CCN(C1C)Cc1nc([nH]c1)CCCC)c1ccc(cc1)OC
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCN(C(=O)C1C)c1ccc(cc1)OC
• InChI: InChI=1S/C20H28N4O2/c1-4-5-6-19-21-13-16(22-19)14-23-11-12-24(20(25)15(23)2)17-7-9-18(26-3)10-8-17/h7-10,13,15H,4-6,11-12,14H2,1-3H3,(H,21,22)
• InChIKey: VBDHZYIVAMKGPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-butyl-1H-imidazol-4-yl)methyl]-1-(4-methoxyphenyl)-3-methylpiperazin-2-one
• IUPAC传统名: 4-[(2-butyl-1H-imidazol-4-yl)methyl]-1-(4-methoxyphenyl)-3-methylpiperazin-2-one
• 别名: 4-[(2-butyl-1H-imidazol-4-yl)methyl]-1-(4-methoxyphenyl)-3-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.286323
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5419688
• LogD (pH = 7.4): 2.5337136
• Log P: 2.6063018
• 摩尔折射率: 101.7688 cm^3
• 极化性: 39.581264 Å^3
• 极化表面积: 61.46 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: 1.94
• LOG S: -3.46
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 7