4-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-1-[(4-methoxyphenyl)methyl]piperazin-2-one

• ChemBase编号: 581693
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: N1(C(=O)CN(Cc2nc([nH]c2)CC2CCCC2)CC1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1CCN(CC1=O)Cc1c[nH]c(n1)CC1CCCC1
• InChI: InChI=1S/C22H30N4O2/c1-28-20-8-6-18(7-9-20)14-26-11-10-25(16-22(26)27)15-19-13-23-21(24-19)12-17-4-2-3-5-17/h6-9,13,17H,2-5,10-12,14-16H2,1H3,(H,23,24)
• InChIKey: PNGRYZIJKYXUQV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 2.371914
• 摩尔折射率: 109.4573 cm^3
• 极化性: 42.546127 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
• Acid pKa: 13.259064
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3266491
• LogD (pH = 7.4): 2.3034163

Provided by Chembridge

• Log P: 1.94
• LOG S: -3.65
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1