N-(furan-3-ylmethyl)-N-methyl-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 597086
• 分子式: C15H21N5O2
• 平均质量: 303.35954
• 单一同位素质量: 303.16952494
• SMILES: c1(nnn(c1)CC1CNCCC1)C(=O)N(Cc1cocc1)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)CC1CCCNC1)Cc1cocc1
• InChI: InChI=1S/C15H21N5O2/c1-19(8-13-4-6-22-11-13)15(21)14-10-20(18-17-14)9-12-3-2-5-16-7-12/h4,6,10-12,16H,2-3,5,7-9H2,1H3
• InChIKey: YUISLLKJNHSHEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-3-ylmethyl)-N-methyl-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-(furan-3-ylmethyl)-N-methyl-1-(piperidin-3-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-(3-furylmethyl)-N-methyl-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): -2.5163298
• LogD (pH = 7.4): -2.045524
• Log P: 0.7147071
• 摩尔折射率: 93.8198 cm^3
• 极化性: 31.051476 Å^3
• 极化表面积: 76.19 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: -0.01
• LOG S: -2.71
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 5