N-(furan-2-ylmethyl)-1-(1-phenyl-1H-1,2,3-triazole-4-carbonyl)piperidine-4-carboxamide

• ChemBase编号: 735613
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)N1CCC(C(=O)NCc2occc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)c1nnn(c1)c1ccccc1)NCc1ccco1
• InChI: InChI=1S/C20H21N5O3/c26-19(21-13-17-7-4-12-28-17)15-8-10-24(11-9-15)20(27)18-14-25(23-22-18)16-5-2-1-3-6-16/h1-7,12,14-15H,8-11,13H2,(H,21,26)
• InChIKey: MTJHMCOEGXXWFU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.189307
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6365949
• LogD (pH = 7.4): 1.6365944
• Log P: 1.6365951
• 摩尔折射率: 103.3808 cm^3
• 极化性: 39.222385 Å^3
• 极化表面积: 93.26 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: 0.19
• LOG S: -3.44
• 极化表面积: 93.26 Å^2
• 可自由旋转的化学键: 5