1-(2-fluorophenyl)-4-[1-(oxolan-2-ylmethyl)-1H-1,2,3-triazole-4-carbonyl]piperazine

• ChemBase编号: 331498
• 分子式: C18H22FN5O2
• 平均质量: 359.3979832
• 单一同位素质量: 359.17575319
• SMILES: c1(nnn(c1)CC1OCCC1)C(=O)N1CCN(c2c(F)cccc2)CC1
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCO1)N1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C18H22FN5O2/c19-15-5-1-2-6-17(15)22-7-9-23(10-8-22)18(25)16-13-24(21-20-16)12-14-4-3-11-26-14/h1-2,5-6,13-14H,3-4,7-12H2
• InChIKey: HKGDBUXOPAETMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-fluorophenyl)-4-[1-(oxolan-2-ylmethyl)-1H-1,2,3-triazole-4-carbonyl]piperazine
• IUPAC传统名: 1-(2-fluorophenyl)-4-[1-(oxolan-2-ylmethyl)-1,2,3-triazole-4-carbonyl]piperazine
• 别名: 1-(2-fluorophenyl)-4-{[1-(tetrahydro-2-furanylmethyl)-1H-1,2,3-triazol-4-yl]carbonyl}piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.003603
• LogD (pH = 7.4): 2.0036035
• Log P: 2.0036035
• 摩尔折射率: 106.8379 cm^3
• 极化性: 35.319736 Å^3
• 极化表面积: 63.49 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: 5
• 质子供体: 0
• Log P: 0.45
• LOG S: -3.71
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 4