N-(2-methoxyethyl)-1-[1-(3-methylbut-2-en-1-yl)piperidin-4-yl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 400843
• 分子式: C16H27N5O2
• 平均质量: 321.41788
• 单一同位素质量: 321.21647513
• SMILES: c1(nnn(c1)C1CCN(CC=C(C)C)CC1)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1nnn(c1)C1CCN(CC1)CC=C(C)C
• InChI: InChI=1S/C16H27N5O2/c1-13(2)4-8-20-9-5-14(6-10-20)21-12-15(18-19-21)16(22)17-7-11-23-3/h4,12,14H,5-11H2,1-3H3,(H,17,22)
• InChIKey: NFYFRGHJJJHQTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-1-[1-(3-methylbut-2-en-1-yl)piperidin-4-yl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-1-[1-(3-methylbut-2-en-1-yl)piperidin-4-yl]-1,2,3-triazole-4-carboxamide
• 别名: N-(2-methoxyethyl)-1-[1-(3-methyl-2-buten-1-yl)-4-piperidinyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.695953
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1959932
• LogD (pH = 7.4): -0.4873941
• Log P: 0.8214734
• 摩尔折射率: 102.5343 cm^3
• 极化性: 34.231148 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.96
• LOG S: -3.2
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6