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

• ChemBase编号: 390543
• 分子式: C22H24N4O
• 平均质量: 360.45216
• 单一同位素质量: 360.19501141
• SMILES: n1(c(n[nH]c1=O)C1CN(C2Cc3c(C2)cccc3)CCC1)c1ccccc1
• Canonical SMILES: O=c1[nH]nc(n1c1ccccc1)C1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H24N4O/c27-22-24-23-21(26(22)19-10-2-1-3-11-19)18-9-6-12-25(15-18)20-13-16-7-4-5-8-17(16)14-20/h1-5,7-8,10-11,18,20H,6,9,12-15H2,(H,24,27)
• InChIKey: QRMDKMMYKZSPBI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.691804
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0702028
• LogD (pH = 7.4): 2.7799132
• Log P: 3.8166845
• 摩尔折射率: 105.7596 cm^3
• 极化性: 40.580956 Å^3
• 极化表面积: 47.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.88
• LOG S: -4.29
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 3