N-(2-{1-[1-(difluoromethyl)-1H-pyrazole-3-carbonyl]piperidin-2-yl}ethyl)acetamide

• ChemBase编号: 715939
• 分子式: C14H20F2N4O2
• 平均质量: 314.3310064
• 单一同位素质量: 314.15543234
• SMILES: c1(nn(cc1)C(F)F)C(=O)N1C(CCNC(=O)C)CCCC1
• Canonical SMILES: CC(=O)NCCC1CCCCN1C(=O)c1ccn(n1)C(F)F
• InChI: InChI=1S/C14H20F2N4O2/c1-10(21)17-7-5-11-4-2-3-8-19(11)13(22)12-6-9-20(18-12)14(15)16/h6,9,11,14H,2-5,7-8H2,1H3,(H,17,21)
• InChIKey: VXHSXUMQGHWBFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{1-[1-(difluoromethyl)-1H-pyrazole-3-carbonyl]piperidin-2-yl}ethyl)acetamide
• IUPAC传统名: N-(2-{1-[1-(difluoromethyl)pyrazole-3-carbonyl]piperidin-2-yl}ethyl)acetamide
• 别名: N-[2-(1-{[1-(difluoromethyl)-1H-pyrazol-3-yl]carbonyl}-2-piperidinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.992721
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0036622
• LogD (pH = 7.4): 1.0036626
• Log P: 1.0036626
• 摩尔折射率: 87.5413 cm^3
• 极化性: 28.505312 Å^3
• 极化表面积: 67.23 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: -1.32
• LOG S: -1.68
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5