N-ethyl-N-(2-methylprop-2-en-1-yl)-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 790973
• 分子式: C15H25N5O
• 平均质量: 291.3919
• 单一同位素质量: 291.20591045
• SMILES: c1(nnn(c1)CC1CNCCC1)C(=O)N(CC(=C)C)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)CC1CCCNC1)CC(=C)C
• InChI: InChI=1S/C15H25N5O/c1-4-19(9-12(2)3)15(21)14-11-20(18-17-14)10-13-6-5-7-16-8-13/h11,13,16H,2,4-10H2,1,3H3
• InChIKey: VGINHUKBAOKMHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-(2-methylprop-2-en-1-yl)-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-ethyl-N-(2-methylprop-2-en-1-yl)-1-(piperidin-3-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-ethyl-N-(2-methylprop-2-en-1-yl)-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0496292
• LogD (pH = 7.4): -1.5788236
• Log P: 1.1814075
• 摩尔折射率: 94.8871 cm^3
• 极化性: 31.683071 Å^3
• 极化表面积: 63.05 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: 4
• 质子供体: 1
• Log P: 0.33
• LOG S: -2.91
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6