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

• ChemBase编号: 592912
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: C(=O)(N1CCN(Cc2cn(nc2)C)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCN(CC1)Cc1cnn(c1)C
• InChI: InChI=1S/C17H22N4O2/c1-19-12-14(11-18-19)13-20-6-8-21(9-7-20)17(22)15-4-3-5-16(10-15)23-2/h3-5,10-12H,6-9,13H2,1-2H3
• InChIKey: QCFBNYYJMVGNCH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.39204177
• LogD (pH = 7.4): 1.0903033
• Log P: 1.1130197
• 摩尔折射率: 100.9591 cm^3
• 极化性: 33.84696 Å^3
• 极化表面积: 50.6 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: 0
• Log P: 0.4
• LOG S: -1.83
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 4