1-(3-methoxybenzoyl)-4-[(4-methyl-1H-imidazol-5-yl)methyl]piperazine

• ChemBase编号: 352501
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: c1(c(nc[nH]1)C)CN1CCN(C(=O)c2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCN(CC1)Cc1[nH]cnc1C
• InChI: InChI=1S/C17H22N4O2/c1-13-16(19-12-18-13)11-20-6-8-21(9-7-20)17(22)14-4-3-5-15(10-14)23-2/h3-5,10,12H,6-9,11H2,1-2H3,(H,18,19)
• InChIKey: VQBPDJSBUKDFCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methoxybenzoyl)-4-[(4-methyl-1H-imidazol-5-yl)methyl]piperazine
• IUPAC传统名: 1-(3-methoxybenzoyl)-4-[(5-methyl-3H-imidazol-4-yl)methyl]piperazine
• 别名: 1-(3-methoxybenzoyl)-4-[(4-methyl-1H-imidazol-5-yl)methyl]piperazine

理论计算性质

JChem

• Acid pKa: 14.055643
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.36699644
• LogD (pH = 7.4): 0.5573941
• Log P: 0.61806095
• 摩尔折射率: 89.4795 cm^3
• 极化性: 33.858616 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: 1.32
• LOG S: -2.62
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 4