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

• ChemBase编号: 668013
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)c2ccc(cc2)C)CC1)Cc1ccccc1
• Canonical SMILES: Cc1ccc(cc1)C(=O)N1CCC(CC1)c1n[nH]c(=O)n1Cc1ccccc1
• InChI: InChI=1S/C22H24N4O2/c1-16-7-9-19(10-8-16)21(27)25-13-11-18(12-14-25)20-23-24-22(28)26(20)15-17-5-3-2-4-6-17/h2-10,18H,11-15H2,1H3,(H,24,28)
• InChIKey: WXFSNMWXMWKWDG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.499121
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4694026
• LogD (pH = 7.4): 3.4690871
• Log P: 3.4694068
• 摩尔折射率: 108.3841 cm^3
• 极化性: 40.863113 Å^3
• 极化表面积: 65.01 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: 3
• 质子供体: 1
• Log P: 1.17
• LOG S: -2.94
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 4