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

• ChemBase ID: 701071
• Molecular Formular: C21H25F3N4O2
• Molecular Mass: 422.4440096
• Monoisotopic Mass: 422.19296072
• SMILES: n1(nc(cc1)C)CC(=O)N1CC(CCC(=O)Nc2ccc(C(F)(F)F)cc2)CCC1
• Canonical SMILES: O=C(Nc1ccc(cc1)C(F)(F)F)CCC1CCCN(C1)C(=O)Cn1ccc(n1)C
• InChI: InChI=1S/C21H25F3N4O2/c1-15-10-12-28(26-15)14-20(30)27-11-2-3-16(13-27)4-9-19(29)25-18-7-5-17(6-8-18)21(22,23)24/h5-8,10,12,16H,2-4,9,11,13-14H2,1H3,(H,25,29)
• InChIKey: OYQBBDWFIYYVGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[2-(3-methyl-1H-pyrazol-1-yl)acetyl]piperidin-3-yl}-N-[4-(trifluoromethyl)phenyl]propanamide
• IUPAC Traditional name: 3-{1-[2-(3-methylpyrazol-1-yl)acetyl]piperidin-3-yl}-N-[4-(trifluoromethyl)phenyl]propanamide
• Synonyms: 3-{1-[(3-methyl-1H-pyrazol-1-yl)acetyl]-3-piperidinyl}-N-[4-(trifluoromethyl)phenyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.151674
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7463682
• LogD (pH = 7.4): 2.7472425
• Log P: 2.7472537
• Molar Refractivity: 118.9851 cm^3
• Polarizability: 39.68868 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.3
• LOG S: -6.29
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6