1-[(4-methoxyphenyl)methyl]-4-[(4-methyl-1H-imidazol-5-yl)methyl]piperazin-2-one

• ChemBase编号: 542545
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: N1(C(=O)CN(Cc2c(nc[nH]2)C)CC1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1CCN(CC1=O)Cc1[nH]cnc1C
• InChI: InChI=1S/C17H22N4O2/c1-13-16(19-12-18-13)10-20-7-8-21(17(22)11-20)9-14-3-5-15(23-2)6-4-14/h3-6,12H,7-11H2,1-2H3,(H,18,19)
• InChIKey: MLIDIYWAGUFUGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methoxyphenyl)methyl]-4-[(4-methyl-1H-imidazol-5-yl)methyl]piperazin-2-one
• IUPAC传统名: 1-[(4-methoxyphenyl)methyl]-4-[(5-methyl-3H-imidazol-4-yl)methyl]piperazin-2-one
• 别名: 1-(4-methoxybenzyl)-4-[(4-methyl-1H-imidazol-5-yl)methyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.055335
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5569288
• LogD (pH = 7.4): 0.3110267
• Log P: 0.3612136
• 摩尔折射率: 88.8315 cm^3
• 极化性: 34.071575 Å^3
• 极化表面积: 61.46 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: 4
• 质子供体: 1
• Log P: 0.58
• LOG S: -1.99
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 5