N-[1-(furan-2-carbonyl)piperidin-3-yl]-4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)benzamide

• ChemBase编号: 860877
• 分子式: C19H20N6O3
• 平均质量: 380.4005
• 单一同位素质量: 380.15968853
• SMILES: n1c(nnn1C)c1ccc(C(=O)NC2CN(C(=O)c3occc3)CCC2)cc1
• Canonical SMILES: Cn1nnc(n1)c1ccc(cc1)C(=O)NC1CCCN(C1)C(=O)c1ccco1
• InChI: InChI=1S/C19H20N6O3/c1-24-22-17(21-23-24)13-6-8-14(9-7-13)18(26)20-15-4-2-10-25(12-15)19(27)16-5-3-11-28-16/h3,5-9,11,15H,2,4,10,12H2,1H3,(H,20,26)
• InChIKey: IZHYHFXWPDMJGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(furan-2-carbonyl)piperidin-3-yl]-4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)benzamide
• IUPAC传统名: N-[1-(furan-2-carbonyl)piperidin-3-yl]-4-(2-methyl-1,2,3,4-tetrazol-5-yl)benzamide
• 别名: N-[1-(2-furoyl)piperidin-3-yl]-4-(2-methyl-2H-tetrazol-5-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.334134
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7364162
• LogD (pH = 7.4): 1.7364163
• Log P: 1.7364165
• 摩尔折射率: 125.1742 cm^3
• 极化性: 38.09517 Å^3
• 极化表面积: 106.15 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: 6
• 质子供体: 1
• Log P: 1.2
• LOG S: -3.0
• 极化表面积: 106.15 Å^2
• 可自由旋转的化学键: 4