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

• ChemBase编号: 864291
• 分子式: C18H23FN4O
• 平均质量: 330.3998232
• 单一同位素质量: 330.1855896
• SMILES: N1(C(=O)CCCn2nccc2)CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1)C(=O)CCCn1cccn1
• InChI: InChI=1S/C18H23FN4O/c19-17-5-1-4-16(14-17)15-21-10-12-22(13-11-21)18(24)6-2-8-23-9-3-7-20-23/h1,3-5,7,9,14H,2,6,8,10-13,15H2
• InChIKey: WGDBTEONJFJAOF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8717562
• LogD (pH = 7.4): 1.7241288
• Log P: 1.7594672
• 摩尔折射率: 102.9951 cm^3
• 极化性: 34.96987 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.68
• LOG S: -3.04
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6