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

• ChemBase编号: 616842
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: n1c(n[nH]c1CNC(=O)C1CN(Cc2occc2)CCC1)c1ccccc1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)NCc1[nH]nc(n1)c1ccccc1
• InChI: InChI=1S/C20H23N5O2/c26-20(16-8-4-10-25(13-16)14-17-9-5-11-27-17)21-12-18-22-19(24-23-18)15-6-2-1-3-7-15/h1-3,5-7,9,11,16H,4,8,10,12-14H2,(H,21,26)(H,22,23,24)
• InChIKey: BBSQNMULPLYXMP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.932159
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.42532068
• LogD (pH = 7.4): 1.2659076
• Log P: 1.6062598
• 摩尔折射率: 114.1506 cm^3
• 极化性: 39.72002 Å^3
• 极化表面积: 87.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.87
• LOG S: -3.46
• 极化表面积: 87.05 Å^2
• 可自由旋转的化学键: 6