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

• ChemBase编号: 843170
• 分子式: C20H26FN5O
• 平均质量: 371.4517432
• 单一同位素质量: 371.2121387
• SMILES: N1(C(=O)Cn2nccc2)CC(N2CCN(c3c(F)cccc3)CC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)N1CCN(CC1)c1ccccc1F)Cn1cccn1
• InChI: InChI=1S/C20H26FN5O/c21-18-6-1-2-7-19(18)24-13-11-23(12-14-24)17-5-3-9-25(15-17)20(27)16-26-10-4-8-22-26/h1-2,4,6-8,10,17H,3,5,9,11-16H2
• InChIKey: RSIHQHJNACHSKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl}-2-(1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-{3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl}-2-(pyrazol-1-yl)ethanone
• 别名: 1-(2-fluorophenyl)-4-[1-(1H-pyrazol-1-ylacetyl)-3-piperidinyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.26928136
• LogD (pH = 7.4): 1.7048258
• Log P: 1.8846495
• 摩尔折射率: 114.6569 cm^3
• 极化性: 39.076603 Å^3
• 极化表面积: 44.61 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: 1.86
• LOG S: -2.93
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 4