3-[1-(3-fluorobenzoyl)piperidin-3-yl]-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 505781
• 分子式: C20H19FN4O2
• 平均质量: 366.3888632
• 单一同位素质量: 366.14920409
• SMILES: n1(c(n[nH]c1=O)C1CN(C(=O)c2cc(F)ccc2)CCC1)c1ccccc1
• Canonical SMILES: Fc1cccc(c1)C(=O)N1CCCC(C1)c1n[nH]c(=O)n1c1ccccc1
• InChI: InChI=1S/C20H19FN4O2/c21-16-8-4-6-14(12-16)19(26)24-11-5-7-15(13-24)18-22-23-20(27)25(18)17-9-2-1-3-10-17/h1-4,6,8-10,12,15H,5,7,11,13H2,(H,23,27)
• InChIKey: LKBPVEZRTHEXEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(3-fluorobenzoyl)piperidin-3-yl]-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-[1-(3-fluorobenzoyl)piperidin-3-yl]-4-phenyl-2H-1,2,4-triazol-3-one
• 别名: 5-[1-(3-fluorobenzoyl)piperidin-3-yl]-4-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 9.253834
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1880093
• LogD (pH = 7.4): 3.1824985
• Log P: 3.18808
• 摩尔折射率: 98.5703 cm^3
• 极化性: 36.93965 Å^3
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.98
• LOG S: -2.71
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 3