3-{1-[(4-fluorophenyl)methyl]piperidin-3-yl}-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 710709
• 分子式: C20H21FN4O
• 平均质量: 352.4053432
• 单一同位素质量: 352.16993953
• SMILES: n1(c(n[nH]c1=O)C1CN(Cc2ccc(F)cc2)CCC1)c1ccccc1
• Canonical SMILES: Fc1ccc(cc1)CN1CCCC(C1)c1n[nH]c(=O)n1c1ccccc1
• InChI: InChI=1S/C20H21FN4O/c21-17-10-8-15(9-11-17)13-24-12-4-5-16(14-24)19-22-23-20(26)25(19)18-6-2-1-3-7-18/h1-3,6-11,16H,4-5,12-14H2,(H,23,26)
• InChIKey: NPQKJMHKSORSTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(4-fluorophenyl)methyl]piperidin-3-yl}-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-{1-[(4-fluorophenyl)methyl]piperidin-3-yl}-4-phenyl-2H-1,2,4-triazol-3-one
• 别名: 5-[1-(4-fluorobenzyl)-3-piperidinyl]-4-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 9.640857
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.874247
• LogD (pH = 7.4): 3.4910073
• Log P: 3.8314843
• 摩尔折射率: 98.2412 cm^3
• 极化性: 37.430885 Å^3
• 极化表面积: 47.94 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: 3
• 质子供体: 1
• Log P: 2.15
• LOG S: -3.61
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 4