5-{3-[4-(2-fluorophenyl)piperazin-1-yl]piperidine-1-carbonyl}-2,3-dihydro-1H-pyrazol-3-one

• ChemBase编号: 786968
• 分子式: C19H24FN5O2
• 平均质量: 373.4245632
• 单一同位素质量: 373.19140325
• SMILES: c1(C(=O)N2CC(N3CCN(c4c(F)cccc4)CC3)CCC2)cc(=O)[nH][nH]1
• Canonical SMILES: Fc1ccccc1N1CCN(CC1)C1CCCN(C1)C(=O)c1[nH][nH]c(=O)c1
• InChI: InChI=1S/C19H24FN5O2/c20-15-5-1-2-6-17(15)24-10-8-23(9-11-24)14-4-3-7-25(13-14)19(27)16-12-18(26)22-21-16/h1-2,5-6,12,14H,3-4,7-11,13H2,(H2,21,22,26)
• InChIKey: ATTQORAPNYNEQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[4-(2-fluorophenyl)piperazin-1-yl]piperidine-1-carbonyl}-2,3-dihydro-1H-pyrazol-3-one
• IUPAC传统名: 5-{3-[4-(2-fluorophenyl)piperazin-1-yl]piperidine-1-carbonyl}-1,2-dihydropyrazol-3-one
• 别名: 5-({3-[4-(2-fluorophenyl)-1-piperazinyl]-1-piperidinyl}carbonyl)-1,2-dihydro-3H-pyrazol-3-one

理论计算性质

JChem

• Acid pKa: 4.9403934
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.79536426
• LogD (pH = 7.4): -0.48475277
• Log P: -0.70763403
• 摩尔折射率: 112.5578 cm^3
• 极化性: 37.77403 Å^3
• 极化表面积: 67.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.03
• LOG S: -2.8
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 3