2-[4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]-N,N-bis(prop-2-en-1-yl)acetamide

• ChemBase编号: 646513
• 分子式: C16H25N5O
• 平均质量: 303.4026
• 单一同位素质量: 303.20591045
• SMILES: c1(n(cnn1)C)C1CCN(CC(=O)N(CC=C)CC=C)CC1
• Canonical SMILES: C=CCN(C(=O)CN1CCC(CC1)c1nncn1C)CC=C
• InChI: InChI=1S/C16H25N5O/c1-4-8-21(9-5-2)15(22)12-20-10-6-14(7-11-20)16-18-17-13-19(16)3/h4-5,13-14H,1-2,6-12H2,3H3
• InChIKey: GIQHWZPXHTXPMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]-N,N-bis(prop-2-en-1-yl)acetamide
• IUPAC传统名: 2-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-N,N-bis(prop-2-en-1-yl)acetamide
• 别名: N,N-diallyl-2-[4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.6482662
• LogD (pH = 7.4): -0.025564034
• Log P: 0.30858323
• 摩尔折射率: 90.3183 cm^3
• 极化性: 33.410107 Å^3
• 极化表面积: 54.26 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: 4
• 质子供体: 0
• Log P: 0.32
• LOG S: -2.99
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 7