4-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-1-(3,5-dimethylphenyl)piperazin-2-one

• ChemBase编号: 690213
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: N1(C(=O)CN(Cc2nc([nH]c2)CC2CCCC2)CC1)c1cc(cc(c1)C)C
• Canonical SMILES: Cc1cc(C)cc(c1)N1CCN(CC1=O)Cc1c[nH]c(n1)CC1CCCC1
• InChI: InChI=1S/C22H30N4O/c1-16-9-17(2)11-20(10-16)26-8-7-25(15-22(26)27)14-19-13-23-21(24-19)12-18-5-3-4-6-18/h9-11,13,18H,3-8,12,14-15H2,1-2H3,(H,23,24)
• InChIKey: XWCQPLZWXFFDJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-1-(3,5-dimethylphenyl)piperazin-2-one
• IUPAC传统名: 4-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-1-(3,5-dimethylphenyl)piperazin-2-one
• 别名: 4-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-1-(3,5-dimethylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.25904
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4497027
• LogD (pH = 7.4): 3.421746
• Log P: 3.4899132
• 摩尔折射率: 108.2415 cm^3
• 极化性: 41.71011 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.98
• LOG S: -4.42
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5