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

• ChemBase编号: 819634
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: n1(c(nn(c1=O)Cc1cc(OC)ccc1)C1CCNCC1)c1ccccc1
• Canonical SMILES: COc1cccc(c1)Cn1nc(n(c1=O)c1ccccc1)C1CCNCC1
• InChI: InChI=1S/C21H24N4O2/c1-27-19-9-5-6-16(14-19)15-24-21(26)25(18-7-3-2-4-8-18)20(23-24)17-10-12-22-13-11-17/h2-9,14,17,22H,10-13,15H2,1H3
• InChIKey: JYDZBXXPYSSYNJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.0063086525
• LogD (pH = 7.4): 0.64710224
• Log P: 3.215832
• 摩尔折射率: 104.244 cm^3
• 极化性: 40.29214 Å^3
• 极化表面积: 57.17 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: 1
• Log P: 1.63
• LOG S: -3.25
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 5