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

• ChemBase编号: 832924
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: N1(C(=O)C(N(Cc2c(nc[nH]2)C)CC1)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)N1CCN(C(C1=O)C)Cc1[nH]cnc1C
• InChI: InChI=1S/C17H22N4O2/c1-12-16(19-11-18-12)10-20-7-8-21(17(22)13(20)2)14-5-4-6-15(9-14)23-3/h4-6,9,11,13H,7-8,10H2,1-3H3,(H,18,19)
• InChIKey: BZILYLPCZSICRQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.0551195
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.05139782
• LogD (pH = 7.4): 0.81341416
• Log P: 0.86346316
• 摩尔折射率: 88.4904 cm^3
• 极化性: 34.0622 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.64
• LOG S: -3.74
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 4