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

• ChemBase编号: 355149
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: n1(c(nn(c1=O)Cc1cc2c(OCO2)cc1)C1CCNCC1)c1ccccc1
• Canonical SMILES: O=c1n(Cc2ccc3c(c2)OCO3)nc(n1c1ccccc1)C1CCNCC1
• InChI: InChI=1S/C21H22N4O3/c26-21-24(13-15-6-7-18-19(12-15)28-14-27-18)23-20(16-8-10-22-11-9-16)25(21)17-4-2-1-3-5-17/h1-7,12,16,22H,8-11,13-14H2
• InChIKey: JUBSXLRROVGVFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2H-1,3-benzodioxol-5-ylmethyl)-4-phenyl-3-(piperidin-4-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 2-(2H-1,3-benzodioxol-5-ylmethyl)-4-phenyl-5-(piperidin-4-yl)-1,2,4-triazol-3-one
• 别名: 2-(1,3-benzodioxol-5-ylmethyl)-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.22540392
• LogD (pH = 7.4): 0.42800695
• Log P: 2.9967365
• 摩尔折射率: 103.5477 cm^3
• 极化性: 40.244675 Å^3
• 极化表面积: 66.4 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: 5
• 质子供体: 1
• Log P: 1.58
• LOG S: -3.31
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 4