3-{1-[2-(1H-pyrazol-1-yl)acetyl]piperidin-3-yl}-N-[4-(trifluoromethyl)phenyl]propanamide

• ChemBase编号: 560289
• 分子式: C20H23F3N4O2
• 平均质量: 408.4174296
• 单一同位素质量: 408.17731066
• SMILES: C(=O)(N1CC(CCC(=O)Nc2ccc(C(F)(F)F)cc2)CCC1)Cn1nccc1
• Canonical SMILES: O=C(Nc1ccc(cc1)C(F)(F)F)CCC1CCCN(C1)C(=O)Cn1cccn1
• InChI: InChI=1S/C20H23F3N4O2/c21-20(22,23)16-5-7-17(8-6-16)25-18(28)9-4-15-3-1-11-26(13-15)19(29)14-27-12-2-10-24-27/h2,5-8,10,12,15H,1,3-4,9,11,13-14H2,(H,25,28)
• InChIKey: NTYHLDDPIVGDQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(1H-pyrazol-1-yl)acetyl]piperidin-3-yl}-N-[4-(trifluoromethyl)phenyl]propanamide
• IUPAC传统名: 3-{1-[2-(pyrazol-1-yl)acetyl]piperidin-3-yl}-N-[4-(trifluoromethyl)phenyl]propanamide
• 别名: 3-[1-(1H-pyrazol-1-ylacetyl)-3-piperidinyl]-N-[4-(trifluoromethyl)phenyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.151674
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6157713
• LogD (pH = 7.4): 2.6158822
• Log P: 2.6158836
• 摩尔折射率: 114.3936 cm^3
• 极化性: 37.94364 Å^3
• 极化表面积: 67.23 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: 4
• 质子供体: 1
• Log P: 3.03
• LOG S: -5.66
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6