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

• ChemBase编号: 713824
• 分子式: C20H21FN4O
• 平均质量: 352.4053432
• 单一同位素质量: 352.16993953
• SMILES: n1(c(nn(c1=O)Cc1cc(F)ccc1)C1CNCCC1)c1ccccc1
• Canonical SMILES: Fc1cccc(c1)Cn1nc(n(c1=O)c1ccccc1)C1CCCNC1
• InChI: InChI=1S/C20H21FN4O/c21-17-8-4-6-15(12-17)14-24-20(26)25(18-9-2-1-3-10-18)19(23-24)16-7-5-11-22-13-16/h1-4,6,8-10,12,16,22H,5,7,11,13-14H2
• InChIKey: LQWFMXCWEYOHOI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.53660965
• LogD (pH = 7.4): 1.7881591
• Log P: 3.6721125
• 摩尔折射率: 97.8432 cm^3
• 极化性: 37.430473 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: 1.81
• LOG S: -3.31
• 极化表面积: 51.85 Å^2
• 可自由旋转的化学键: 4