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

• ChemBase编号: 331198
• 分子式: C21H22F2N4O
• 平均质量: 384.4223864
• 单一同位素质量: 384.17616778
• SMILES: n1(c(=O)n(nc1C1CCNCC1)Cc1c(c(F)ccc1)F)Cc1ccccc1
• Canonical SMILES: Fc1c(F)cccc1Cn1nc(n(c1=O)Cc1ccccc1)C1CCNCC1
• InChI: InChI=1S/C21H22F2N4O/c22-18-8-4-7-17(19(18)23)14-27-21(28)26(13-15-5-2-1-3-6-15)20(25-27)16-9-11-24-12-10-16/h1-8,16,24H,9-14H2
• InChIKey: FBHOQUAYYMQQCZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 51.85 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 1.75
• LOG S: -3.5

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5032804
• LogD (pH = 7.4): 1.1566789
• Log P: 3.7254217
• 摩尔折射率: 103.0486 cm^3
• 极化性: 38.973927 Å^3
• 极化表面积: 47.94 Å^2