1-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}-2-(4-methyl-1H-pyrazol-1-yl)propan-1-one

• ChemBase编号: 398390
• 分子式: C18H23FN4O
• 平均质量: 330.3998232
• 单一同位素质量: 330.1855896
• SMILES: n1(C(C(=O)N2CCN(Cc3cc(F)ccc3)CC2)C)ncc(c1)C
• Canonical SMILES: Cc1cnn(c1)C(C(=O)N1CCN(CC1)Cc1cccc(c1)F)C
• InChI: InChI=1S/C18H23FN4O/c1-14-11-20-23(12-14)15(2)18(24)22-8-6-21(7-9-22)13-16-4-3-5-17(19)10-16/h3-5,10-12,15H,6-9,13H2,1-2H3
• InChIKey: RIEDOWVBSAGHBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}-2-(4-methyl-1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 1-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}-2-(4-methylpyrazol-1-yl)propan-1-one
• 别名: 1-(3-fluorobenzyl)-4-[2-(4-methyl-1H-pyrazol-1-yl)propanoyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5410168
• LogD (pH = 7.4): 2.2896597
• Log P: 2.315979
• 摩尔折射率: 103.0758 cm^3
• 极化性: 34.89312 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 2.11
• LOG S: -3.41
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4