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

• ChemBase编号: 551941
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: N1(C(=O)CN(Cc2nc([nH]c2)CCCC)CC1)Cc1cc(OC)ccc1
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCN(C(=O)C1)Cc1cccc(c1)OC
• InChI: InChI=1S/C20H28N4O2/c1-3-4-8-19-21-12-17(22-19)14-23-9-10-24(20(25)15-23)13-16-6-5-7-18(11-16)26-2/h5-7,11-12H,3-4,8-10,13-15H2,1-2H3,(H,21,22)
• InChIKey: ZJESPOONLLQRDG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 13.286445
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0428005
• LogD (pH = 7.4): 2.0316482
• Log P: 2.104052
• 摩尔折射率: 102.1099 cm^3
• 极化性: 39.59158 Å^3
• 极化表面积: 61.46 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 1
• Log P: 1.51
• LOG S: -3.09
• 极化表面积: 61.46 Å^2