1-[4-(3-methoxybenzoyl)piperazin-1-yl]-3-(1-methyl-1H-pyrazol-4-yl)propan-1-one

• ChemBase编号: 385537
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: C(=O)(N1CCN(C(=O)CCc2cn(nc2)C)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCN(CC1)C(=O)CCc1cnn(c1)C
• InChI: InChI=1S/C19H24N4O3/c1-21-14-15(13-20-21)6-7-18(24)22-8-10-23(11-9-22)19(25)16-4-3-5-17(12-16)26-2/h3-5,12-14H,6-11H2,1-2H3
• InChIKey: ZGFHVBHSOJQHHX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.89424604
• LogD (pH = 7.4): 0.89434814
• Log P: 0.89434946
• 摩尔折射率: 109.9406 cm^3
• 极化性: 37.235504 Å^3
• 极化表面积: 67.67 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: 0.47
• LOG S: -2.2
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5