1-[(4-fluoro-3-methoxyphenyl)methyl]-4-(1H-1,2,4-triazole-3-carbonyl)piperazine

• ChemBase编号: 511979
• 分子式: C15H18FN5O2
• 平均质量: 319.3341232
• 单一同位素质量: 319.14445306
• SMILES: c1(C(=O)N2CCN(Cc3cc(c(cc3)F)OC)CC2)nc[nH]n1
• Canonical SMILES: COc1cc(ccc1F)CN1CCN(CC1)C(=O)c1n[nH]cn1
• InChI: InChI=1S/C15H18FN5O2/c1-23-13-8-11(2-3-12(13)16)9-20-4-6-21(7-5-20)15(22)14-17-10-18-19-14/h2-3,8,10H,4-7,9H2,1H3,(H,17,18,19)
• InChIKey: HBCZASUVCKCOEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluoro-3-methoxyphenyl)methyl]-4-(1H-1,2,4-triazole-3-carbonyl)piperazine
• IUPAC传统名: 1-[(4-fluoro-3-methoxyphenyl)methyl]-4-(1H-1,2,4-triazole-3-carbonyl)piperazine
• 别名: 1-(4-fluoro-3-methoxybenzyl)-4-(1H-1,2,4-triazol-3-ylcarbonyl)piperazine

理论计算性质

JChem

• Acid pKa: 8.227453
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6597621
• LogD (pH = 7.4): 0.99167234
• Log P: 1.059007
• 摩尔折射率: 84.7945 cm^3
• 极化性: 30.970793 Å^3
• 极化表面积: 74.35 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: 1
• Log P: -0.22
• LOG S: -2.65
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 4