4-{[4-(4-fluorophenyl)-1H-1,2,3-triazol-1-yl]methyl}-1-(oxolane-3-carbonyl)piperidine

• ChemBase编号: 704919
• 分子式: C19H23FN4O2
• 平均质量: 358.4099232
• 单一同位素质量: 358.18050422
• SMILES: n1nc(cn1CC1CCN(C(=O)C2COCC2)CC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1nnn(c1)CC1CCN(CC1)C(=O)C1COCC1
• InChI: InChI=1S/C19H23FN4O2/c20-17-3-1-15(2-4-17)18-12-24(22-21-18)11-14-5-8-23(9-6-14)19(25)16-7-10-26-13-16/h1-4,12,14,16H,5-11,13H2
• InChIKey: NHFYSODIZSUSKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(4-fluorophenyl)-1H-1,2,3-triazol-1-yl]methyl}-1-(oxolane-3-carbonyl)piperidine
• IUPAC传统名: 4-{[4-(4-fluorophenyl)-1,2,3-triazol-1-yl]methyl}-1-(oxolane-3-carbonyl)piperidine
• 别名: 4-{[4-(4-fluorophenyl)-1H-1,2,3-triazol-1-yl]methyl}-1-(tetrahydro-3-furanylcarbonyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0426524
• LogD (pH = 7.4): 2.0426536
• Log P: 2.0426536
• 摩尔折射率: 106.835 cm^3
• 极化性: 37.49948 Å^3
• 极化表面积: 60.25 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: 1.46
• LOG S: -3.06
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 4