N,N-diethyl-1-[1-(furan-3-ylmethyl)piperidin-3-yl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 827511
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: c1(nnn(c1)C1CN(Cc2cocc2)CCC1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)C1CCCN(C1)Cc1cocc1)CC
• InChI: InChI=1S/C17H25N5O2/c1-3-21(4-2)17(23)16-12-22(19-18-16)15-6-5-8-20(11-15)10-14-7-9-24-13-14/h7,9,12-13,15H,3-6,8,10-11H2,1-2H3
• InChIKey: YGTUPJLZMUIMJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-[1-(furan-3-ylmethyl)piperidin-3-yl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N,N-diethyl-1-[1-(furan-3-ylmethyl)piperidin-3-yl]-1,2,3-triazole-4-carboxamide
• 别名: N,N-diethyl-1-[1-(3-furylmethyl)-3-piperidinyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.45623082
• LogD (pH = 7.4): 1.2608677
• Log P: 1.7666163
• 摩尔折射率: 103.6717 cm^3
• 极化性: 34.718903 Å^3
• 极化表面积: 67.4 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: 6
• 质子供体: 0
• Log P: 2.28
• LOG S: -1.5
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 4