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

• ChemBase编号: 595696
• 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)CCOc1ccccc1)C1CCNCC1)c1ccccc1
• Canonical SMILES: O=c1n(CCOc2ccccc2)nc(n1c1ccccc1)C1CCNCC1
• InChI: InChI=1S/C21H24N4O2/c26-21-24(15-16-27-19-9-5-2-6-10-19)23-20(17-11-13-22-14-12-17)25(21)18-7-3-1-4-8-18/h1-10,17,22H,11-16H2
• InChIKey: BMLRTRYHXLZFPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-phenoxyethyl)-4-phenyl-3-(piperidin-4-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 2-(2-phenoxyethyl)-4-phenyl-5-(piperidin-4-yl)-1,2,4-triazol-3-one
• 别名: 2-(2-phenoxyethyl)-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): 0.0709391
• LogD (pH = 7.4): 0.72435
• Log P: 3.2930796
• 摩尔折射率: 103.7204 cm^3
• 极化性: 40.297173 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: 1.85
• LOG S: -3.44
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 6