N-({1-[4-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]piperidin-4-yl}methyl)acetamide

• ChemBase编号: 734698
• 分子式: C14H18ClF3N4O2
• 平均质量: 366.7665296
• 单一同位素质量: 366.10703818
• SMILES: c1(c(c(nn1C)C(F)(F)F)Cl)C(=O)N1CCC(CNC(=O)C)CC1
• Canonical SMILES: O=C(c1n(C)nc(c1Cl)C(F)(F)F)N1CCC(CC1)CNC(=O)C
• InChI: InChI=1S/C14H18ClF3N4O2/c1-8(23)19-7-9-3-5-22(6-4-9)13(24)11-10(15)12(14(16,17)18)20-21(11)2/h9H,3-7H2,1-2H3,(H,19,23)
• InChIKey: CKIKNVRUAOSEQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[4-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]piperidin-4-yl}methyl)acetamide
• IUPAC传统名: N-({1-[4-chloro-2-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]piperidin-4-yl}methyl)acetamide
• 别名: N-[(1-{[4-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]carbonyl}-4-piperidinyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.505061
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.97746795
• LogD (pH = 7.4): 0.977468
• Log P: 0.9774681
• 摩尔折射率: 93.7608 cm^3
• 极化性: 30.33688 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.73
• LOG S: -2.5
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4