1-[(3-methoxyphenyl)methyl]-4-[(1-methyl-1H-imidazol-5-yl)methyl]piperazin-2-one

• ChemBase编号: 720238
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: N1(C(=O)CN(Cc2n(cnc2)C)CC1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1=O)Cc1cncn1C
• InChI: InChI=1S/C17H22N4O2/c1-19-13-18-9-15(19)11-20-6-7-21(17(22)12-20)10-14-4-3-5-16(8-14)23-2/h3-5,8-9,13H,6-7,10-12H2,1-2H3
• InChIKey: OABWTFYUHALQOG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.14795391
• LogD (pH = 7.4): 0.41475353
• Log P: 0.4535195
• 摩尔折射率: 89.1367 cm^3
• 极化性: 34.066574 Å^3
• 极化表面积: 50.6 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: 0
• Log P: 0.07
• LOG S: -2.86
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5