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

• ChemBase编号: 466319
• 分子式: C19H25FN4O
• 平均质量: 344.4264032
• 单一同位素质量: 344.20123966
• SMILES: n1(ncc(c1)CN1CCN(C2CCOCC2)CC1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)n1ncc(c1)CN1CCN(CC1)C1CCOCC1
• InChI: InChI=1S/C19H25FN4O/c20-17-2-1-3-19(12-17)24-15-16(13-21-24)14-22-6-8-23(9-7-22)18-4-10-25-11-5-18/h1-3,12-13,15,18H,4-11,14H2
• InChIKey: RLWKJWLCKFYKBU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1173081
• LogD (pH = 7.4): 0.5682314
• Log P: 1.9514687
• 摩尔折射率: 97.7044 cm^3
• 极化性: 37.75553 Å^3
• 极化表面积: 33.53 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: 2.72
• LOG S: -3.03
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 4