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

• ChemBase ID: 562245
• Molecular Formular: C20H28FN5O
• Molecular Mass: 373.4676232
• Monoisotopic Mass: 373.22778876
• SMILES: c1(nc(nn1C)C)CN1CC(CCC(=O)NCc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(NCc1ccccc1F)CCC1CCCN(C1)Cc1nc(nn1C)C
• InChI: InChI=1S/C20H28FN5O/c1-15-23-19(25(2)24-15)14-26-11-5-6-16(13-26)9-10-20(27)22-12-17-7-3-4-8-18(17)21/h3-4,7-8,16H,5-6,9-14H2,1-2H3,(H,22,27)
• InChIKey: XPZDNKUXBMXTLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.623925
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.88254815
• LogD (pH = 7.4): 2.2114763
• Log P: 2.3427274
• Molar Refractivity: 115.6585 cm^3
• Polarizability: 39.458824 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: 1.59
• LOG S: -3.28
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 7