2,2-difluoro-N-[(1-{[5-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl)methyl]acetamide

• ChemBase编号: 653617
• 分子式: C16H24F2N4O
• 平均质量: 326.3847664
• 单一同位素质量: 326.19181785
• SMILES: c1(c(n(nc1)CC=C)C)CN1CC(CNC(=O)C(F)F)CCC1
• Canonical SMILES: C=CCn1ncc(c1C)CN1CCCC(C1)CNC(=O)C(F)F
• InChI: InChI=1S/C16H24F2N4O/c1-3-6-22-12(2)14(9-20-22)11-21-7-4-5-13(10-21)8-19-16(23)15(17)18/h3,9,13,15H,1,4-8,10-11H2,2H3,(H,19,23)
• InChIKey: QCJFHASKRGHGKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-difluoro-N-[(1-{[5-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl)methyl]acetamide
• IUPAC传统名: 2,2-difluoro-N-[(1-{[5-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}piperidin-3-yl)methyl]acetamide
• 别名: N-({1-[(1-allyl-5-methyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}methyl)-2,2-difluoroacetamide

理论计算性质

JChem

• Acid pKa: 9.808764
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5583692
• LogD (pH = 7.4): 0.20293221
• Log P: 1.0417858
• 摩尔折射率: 97.5001 cm^3
• 极化性: 32.22491 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 0.74
• LOG S: -2.21
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6