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

• ChemBase编号: 326684
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: n1(c(=O)n(nc1C1CCNCC1)Cc1cc(OC)ccc1)Cc1ccccc1
• Canonical SMILES: COc1cccc(c1)Cn1nc(n(c1=O)Cc1ccccc1)C1CCNCC1
• InChI: InChI=1S/C22H26N4O2/c1-28-20-9-5-8-18(14-20)16-26-22(27)25(15-17-6-3-2-4-7-17)21(24-26)19-10-12-23-13-11-19/h2-9,14,19,23H,10-13,15-16H2,1H3
• InChIKey: PSQXZDMISGRKAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-1-[(3-methoxyphenyl)methyl]-3-(piperidin-4-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-benzyl-2-[(3-methoxyphenyl)methyl]-5-(piperidin-4-yl)-1,2,4-triazol-3-one
• 别名: 4-benzyl-2-(3-methoxybenzyl)-5-(4-piperidinyl)-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): 0.060205273
• LogD (pH = 7.4): 0.7136038
• Log P: 3.2823465
• 摩尔折射率: 109.079 cm^3
• 极化性: 42.149036 Å^3
• 极化表面积: 57.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.65
• LOG S: -3.37
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 6