N-[(3,4-difluorophenyl)methyl]-3-{1-[(dimethyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-3-yl}propanamide

• ChemBase ID: 660261
• Molecular Formular: C20H27F2N5O
• Molecular Mass: 391.4580864
• Monoisotopic Mass: 391.21836695
• SMILES: c1(nc(nn1C)C)CN1CC(CCC(=O)NCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: O=C(NCc1ccc(c(c1)F)F)CCC1CCCN(C1)Cc1nc(nn1C)C
• InChI: InChI=1S/C20H27F2N5O/c1-14-24-19(26(2)25-14)13-27-9-3-4-15(12-27)6-8-20(28)23-11-16-5-7-17(21)18(22)10-16/h5,7,10,15H,3-4,6,8-9,11-13H2,1-2H3,(H,23,28)
• InChIKey: AEXXVKXHSSKVEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3,4-difluorophenyl)methyl]-3-{1-[(dimethyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-3-yl}propanamide
• IUPAC Traditional name: N-[(3,4-difluorophenyl)methyl]-3-{1-[(dimethyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl}propanamide
• Synonyms: N-(3,4-difluorobenzyl)-3-{1-[(1,3-dimethyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-3-yl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.978735
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0295188
• LogD (pH = 7.4): 2.3584468
• Log P: 2.4896982
• Molar Refractivity: 115.8749 cm^3
• Polarizability: 39.172306 Å^3
• Polar Surface Area: 63.05 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: 1.55
• LOG S: -3.38
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 7