N-[4-(furan-2-ylmethoxy)phenyl]-3-(3-methyl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide

• ChemBase编号: 586339
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: n1c([nH]nc1C)C1CN(C(=O)Nc2ccc(OCc3occc3)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1[nH]nc(n1)C)Nc1ccc(cc1)OCc1ccco1
• InChI: InChI=1S/C20H23N5O3/c1-14-21-19(24-23-14)15-4-2-10-25(12-15)20(26)22-16-6-8-17(9-7-16)28-13-18-5-3-11-27-18/h3,5-9,11,15H,2,4,10,12-13H2,1H3,(H,22,26)(H,21,23,24)
• InChIKey: XNZGMQDKDBWQMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(furan-2-ylmethoxy)phenyl]-3-(3-methyl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide
• IUPAC传统名: N-[4-(furan-2-ylmethoxy)phenyl]-3-(5-methyl-2H-1,2,4-triazol-3-yl)piperidine-1-carboxamide
• 别名: N-[4-(2-furylmethoxy)phenyl]-3-(3-methyl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 9.07586
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8374887
• LogD (pH = 7.4): 2.8288956
• Log P: 2.837705
• 摩尔折射率: 106.4266 cm^3
• 极化性: 39.26938 Å^3
• 极化表面积: 96.28 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: 2
• Log P: 1.41
• LOG S: -3.19
• 极化表面积: 96.28 Å^2
• 可自由旋转的化学键: 5