1-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}-3-(1-methyl-1H-pyrazol-4-yl)propan-1-one

• ChemBase编号: 844734
• 分子式: C18H23FN4O
• 平均质量: 330.3998232
• 单一同位素质量: 330.1855896
• SMILES: n1n(cc(c1)CCC(=O)N1CCN(Cc2cc(F)ccc2)CC1)C
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1)C(=O)CCc1cnn(c1)C
• InChI: InChI=1S/C18H23FN4O/c1-21-13-16(12-20-21)5-6-18(24)23-9-7-22(8-10-23)14-15-3-2-4-17(19)11-15/h2-4,11-13H,5-10,14H2,1H3
• InChIKey: DZDLXFFLDDJMRS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.950449
• LogD (pH = 7.4): 1.802789
• Log P: 1.838127
• 摩尔折射率: 103.3647 cm^3
• 极化性: 34.88933 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 1.38
• LOG S: -2.79
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5