1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-(oxan-4-yl)piperazine

• ChemBase编号: 755773
• 分子式: C19H25FN4O
• 平均质量: 344.4264032
• 单一同位素质量: 344.20123966
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN1CCN(C2CCOCC2)CC1
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CN1CCN(CC1)C1CCOCC1
• InChI: InChI=1S/C19H25FN4O/c20-17-3-1-15(2-4-17)19-16(13-21-22-19)14-23-7-9-24(10-8-23)18-5-11-25-12-6-18/h1-4,13,18H,5-12,14H2,(H,21,22)
• InChIKey: BSMLZUVZJAKUMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-(oxan-4-yl)piperazine
• IUPAC传统名: 1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-(oxan-4-yl)piperazine
• 别名: 1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-(tetrahydro-2H-pyran-4-yl)piperazine

理论计算性质

JChem

• Acid pKa: 14.501373
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9842436
• LogD (pH = 7.4): 0.6231112
• Log P: 2.20291
• 摩尔折射率: 97.7943 cm^3
• 极化性: 38.43081 Å^3
• 极化表面积: 44.39 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: 1
• Log P: 2.71
• LOG S: -3.02
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 4