N4-(furan-2-ylmethyl)-N1-(5-methyl-4H-1,2,4-triazol-3-yl)piperidine-1,4-dicarboxamide

• ChemBase编号: 819136
• 分子式: C15H20N6O3
• 平均质量: 332.3577
• 单一同位素质量: 332.15968853
• SMILES: c1([nH]c(nn1)C)NC(=O)N1CCC(C(=O)NCc2occc2)CC1
• Canonical SMILES: Cc1nnc([nH]1)NC(=O)N1CCC(CC1)C(=O)NCc1ccco1
• InChI: InChI=1S/C15H20N6O3/c1-10-17-14(20-19-10)18-15(23)21-6-4-11(5-7-21)13(22)16-9-12-3-2-8-24-12/h2-3,8,11H,4-7,9H2,1H3,(H,16,22)(H2,17,18,19,20,23)
• InChIKey: SCJJZOIWXUUHRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-(furan-2-ylmethyl)-N1-(5-methyl-4H-1,2,4-triazol-3-yl)piperidine-1,4-dicarboxamide
• IUPAC传统名: N4-(furan-2-ylmethyl)-N1-(5-methyl-4H-1,2,4-triazol-3-yl)piperidine-1,4-dicarboxamide
• 别名: N~4~-(2-furylmethyl)-N~1~-(5-methyl-4H-1,2,4-triazol-3-yl)piperidine-1,4-dicarboxamide

理论计算性质

JChem

• Acid pKa: 8.787874
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.6728963
• LogD (pH = 7.4): -0.6878749
• Log P: -0.6722803
• 摩尔折射率: 88.5804 cm^3
• 极化性: 32.162403 Å^3
• 极化表面积: 116.15 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: 5
• 质子供体: 3
• Log P: -0.81
• LOG S: -2.24
• 极化表面积: 116.15 Å^2
• 可自由旋转的化学键: 4