N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 412953
• Molecular Formular: C24H27F3N4O
• Molecular Mass: 444.4925896
• Monoisotopic Mass: 444.21369616
• SMILES: C(=O)(N(CC1CN(CCc2cc(C(F)(F)F)ccc2)CCC1)C)c1cc2nc[nH]c2cc1
• Canonical SMILES: O=C(c1ccc2c(c1)nc[nH]2)N(CC1CCCN(C1)CCc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C24H27F3N4O/c1-30(23(32)19-7-8-21-22(13-19)29-16-28-21)14-18-5-3-10-31(15-18)11-9-17-4-2-6-20(12-17)24(25,26)27/h2,4,6-8,12-13,16,18H,3,5,9-11,14-15H2,1H3,(H,28,29)
• InChIKey: KUJKDALOPLHGIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]-1H-1,3-benzodiazole-5-carboxamide
• Synonyms: N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}-3-piperidinyl)methyl]-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.7515
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.68405896
• LogD (pH = 7.4): 2.3690958
• Log P: 3.9774427
• Molar Refractivity: 119.3519 cm^3
• Polarizability: 45.29806 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.84
• LOG S: -5.79
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 6