3-{1-[(4-methyl-1H-imidazol-5-yl)methyl]piperidin-3-yl}-N-[4-(trifluoromethyl)phenyl]propanamide

• ChemBase ID: 601151
• Molecular Formular: C20H25F3N4O
• Molecular Mass: 394.4339096
• Monoisotopic Mass: 394.1980461
• SMILES: c1(c(nc[nH]1)C)CN1CC(CCC(=O)Nc2ccc(C(F)(F)F)cc2)CCC1
• Canonical SMILES: O=C(Nc1ccc(cc1)C(F)(F)F)CCC1CCCN(C1)Cc1[nH]cnc1C
• InChI: InChI=1S/C20H25F3N4O/c1-14-18(25-13-24-14)12-27-10-2-3-15(11-27)4-9-19(28)26-17-7-5-16(6-8-17)20(21,22)23/h5-8,13,15H,2-4,9-12H2,1H3,(H,24,25)(H,26,28)
• InChIKey: RHOCUHHFSKFQIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(4-methyl-1H-imidazol-5-yl)methyl]piperidin-3-yl}-N-[4-(trifluoromethyl)phenyl]propanamide
• IUPAC Traditional name: 3-{1-[(5-methyl-3H-imidazol-4-yl)methyl]piperidin-3-yl}-N-[4-(trifluoromethyl)phenyl]propanamide
• Synonyms: 3-{1-[(4-methyl-1H-imidazol-5-yl)methyl]piperidin-3-yl}-N-[4-(trifluoromethyl)phenyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.799999
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.16350108
• LogD (pH = 7.4): 2.032463
• Log P: 2.9439287
• Molar Refractivity: 103.7565 cm^3
• Polarizability: 38.09693 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.27
• LOG S: -4.87
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 7