N-(1-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)acetamide

• ChemBase编号: 409503
• 分子式: C15H24N4O
• 平均质量: 276.37726
• 单一同位素质量: 276.19501141
• SMILES: c1(c(nn(c1)CC=C)C)CN1CCC(NC(=O)C)CC1
• Canonical SMILES: C=CCn1cc(c(n1)C)CN1CCC(CC1)NC(=O)C
• InChI: InChI=1S/C15H24N4O/c1-4-7-19-11-14(12(2)17-19)10-18-8-5-15(6-9-18)16-13(3)20/h4,11,15H,1,5-10H2,2-3H3,(H,16,20)
• InChIKey: JXMYELXOAYZEHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)acetamide
• IUPAC传统名: N-(1-{[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}piperidin-4-yl)acetamide
• 别名: N-{1-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.620797
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.188828
• LogD (pH = 7.4): -0.43014467
• Log P: 0.23514703
• 摩尔折射率: 92.0839 cm^3
• 极化性: 30.913563 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: -0.12
• LOG S: -2.42
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5