N-(3-methoxypropyl)-N-(1-methylpiperidin-4-yl)-1H-1,2,3-triazole-5-carboxamide

• ChemBase编号: 356005
• 分子式: C13H23N5O2
• 平均质量: 281.35402
• 单一同位素质量: 281.185175
• SMILES: c1(C(=O)N(C2CCN(CC2)C)CCCOC)[nH]nnc1
• Canonical SMILES: COCCCN(C(=O)c1cnn[nH]1)C1CCN(CC1)C
• InChI: InChI=1S/C13H23N5O2/c1-17-7-4-11(5-8-17)18(6-3-9-20-2)13(19)12-10-14-16-15-12/h10-11H,3-9H2,1-2H3,(H,14,15,16)
• InChIKey: JOKVIQBGCAPICG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methoxypropyl)-N-(1-methylpiperidin-4-yl)-1H-1,2,3-triazole-5-carboxamide
• IUPAC传统名: N-(3-methoxypropyl)-N-(1-methylpiperidin-4-yl)-3H-1,2,3-triazole-4-carboxamide
• 别名: N-(3-methoxypropyl)-N-(1-methylpiperidin-4-yl)-1H-1,2,3-triazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 6.002331
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.2994561
• LogD (pH = 7.4): -2.7019353
• Log P: -2.7393384
• 摩尔折射率: 78.2117 cm^3
• 极化性: 29.051546 Å^3
• 极化表面积: 74.35 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: 1
• Log P: -0.73
• LOG S: -1.94
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 6