N-({1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-3-yl}methyl)-3-methylbut-2-enamide

• ChemBase编号: 833391
• 分子式: C16H27N5O
• 平均质量: 305.41848
• 单一同位素质量: 305.22156051
• SMILES: c1(ncnn1CC)CN1CC(CNC(=O)C=C(C)C)CCC1
• Canonical SMILES: CCn1ncnc1CN1CCCC(C1)CNC(=O)C=C(C)C
• InChI: InChI=1S/C16H27N5O/c1-4-21-15(18-12-19-21)11-20-7-5-6-14(10-20)9-17-16(22)8-13(2)3/h8,12,14H,4-7,9-11H2,1-3H3,(H,17,22)
• InChIKey: DOXZXIFFPNXRBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-3-yl}methyl)-3-methylbut-2-enamide
• IUPAC传统名: N-({1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl}methyl)-3-methylbut-2-enamide
• 别名: N-({1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-3-yl}methyl)-3-methylbut-2-enamide

理论计算性质

JChem

• Acid pKa: 15.751905
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.31606212
• LogD (pH = 7.4): 0.9067204
• Log P: 1.0044285
• 摩尔折射率: 100.9018 cm^3
• 极化性: 33.719646 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: 1.06
• LOG S: -2.33
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6