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

• ChemBase编号: 524649
• 分子式: C20H22N4O4
• 平均质量: 382.41308
• 单一同位素质量: 382.1641052
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)c2oc(cc2)OC)CC1)Cc1ccccc1
• Canonical SMILES: COc1ccc(o1)C(=O)N1CCC(CC1)c1n[nH]c(=O)n1Cc1ccccc1
• InChI: InChI=1S/C20H22N4O4/c1-27-17-8-7-16(28-17)19(25)23-11-9-15(10-12-23)18-21-22-20(26)24(18)13-14-5-3-2-4-6-14/h2-8,15H,9-13H2,1H3,(H,22,26)
• InChIKey: KDPILBRWVPMDMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-3-[1-(5-methoxyfuran-2-carbonyl)piperidin-4-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-benzyl-5-[1-(5-methoxyfuran-2-carbonyl)piperidin-4-yl]-2H-1,2,4-triazol-3-one
• 别名: 4-benzyl-5-[1-(5-methoxy-2-furoyl)piperidin-4-yl]-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: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9478477
• LogD (pH = 7.4): 1.9475322
• Log P: 1.9478518
• 摩尔折射率: 101.4503 cm^3
• 极化性: 38.55443 Å^3
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.39
• LOG S: -3.17
• 极化表面积: 93.36 Å^2
• 可自由旋转的化学键: 5