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

• ChemBase编号: 345354
• 分子式: C18H19F3N4O2
• 平均质量: 380.3642696
• 单一同位素质量: 380.14601053
• SMILES: C(=O)(N1CC(CNC(=O)c2cc(C(F)(F)F)ccc2)CCC1)c1c[nH]nc1
• Canonical SMILES: O=C(c1cccc(c1)C(F)(F)F)NCC1CCCN(C1)C(=O)c1c[nH]nc1
• InChI: InChI=1S/C18H19F3N4O2/c19-18(20,21)15-5-1-4-13(7-15)16(26)22-8-12-3-2-6-25(11-12)17(27)14-9-23-24-10-14/h1,4-5,7,9-10,12H,2-3,6,8,11H2,(H,22,26)(H,23,24)
• InChIKey: UMDDDWNEJMYBSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(1H-pyrazole-4-carbonyl)piperidin-3-yl]methyl}-3-(trifluoromethyl)benzamide
• IUPAC传统名: N-{[1-(1H-pyrazole-4-carbonyl)piperidin-3-yl]methyl}-3-(trifluoromethyl)benzamide
• 别名: N-{[1-(1H-pyrazol-4-ylcarbonyl)piperidin-3-yl]methyl}-3-(trifluoromethyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.972744
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8395933
• LogD (pH = 7.4): 1.8384753
• Log P: 1.839627
• 摩尔折射率: 94.8062 cm^3
• 极化性: 33.929466 Å^3
• 极化表面积: 78.09 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: 2
• Log P: 1.38
• LOG S: -3.15
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5