N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)-1H-1,2,4-triazole-5-carboxamide

• ChemBase编号: 778765
• 分子式: C16H20FN5O
• 平均质量: 317.3613032
• 单一同位素质量: 317.16518851
• SMILES: c1(ncn[nH]1)C(=O)NCC1CN(Cc2c(F)cccc2)CCC1
• Canonical SMILES: Fc1ccccc1CN1CCCC(C1)CNC(=O)c1ncn[nH]1
• InChI: InChI=1S/C16H20FN5O/c17-14-6-2-1-5-13(14)10-22-7-3-4-12(9-22)8-18-16(23)15-19-11-20-21-15/h1-2,5-6,11-12H,3-4,7-10H2,(H,18,23)(H,19,20,21)
• InChIKey: ZHGBOMUAYUBBLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)-1H-1,2,4-triazole-5-carboxamide
• IUPAC传统名: N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)-2H-1,2,4-triazole-3-carboxamide
• 别名: N-{[1-(2-fluorobenzyl)piperidin-3-yl]methyl}-1H-1,2,4-triazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 6.077047
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8841723
• LogD (pH = 7.4): -0.23664099
• Log P: -0.27021992
• 摩尔折射率: 87.3711 cm^3
• 极化性: 32.08051 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.02
• LOG S: -2.39
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5