3-{1-[(3-fluoropyridin-4-yl)methyl]piperidin-3-yl}-1-methyl-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 679927
• Molecular Formular: C20H22FN5O
• Molecular Mass: 367.4199832
• Monoisotopic Mass: 367.18083857
• SMILES: n1(c(nn(c1=O)C)C1CN(Cc2c(F)cncc2)CCC1)c1ccccc1
• Canonical SMILES: Fc1cnccc1CN1CCCC(C1)c1nn(c(=O)n1c1ccccc1)C
• InChI: InChI=1S/C20H22FN5O/c1-24-20(27)26(17-7-3-2-4-8-17)19(23-24)16-6-5-11-25(14-16)13-15-9-10-22-12-18(15)21/h2-4,7-10,12,16H,5-6,11,13-14H2,1H3
• InChIKey: ORRMIKKMCCEFSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(3-fluoropyridin-4-yl)methyl]piperidin-3-yl}-1-methyl-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 5-{1-[(3-fluoropyridin-4-yl)methyl]piperidin-3-yl}-2-methyl-4-phenyl-1,2,4-triazol-3-one
• Synonyms: 5-{1-[(3-fluoropyridin-4-yl)methyl]piperidin-3-yl}-2-methyl-4-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5274274
• LogD (pH = 7.4): 2.7419815
• Log P: 2.8374882
• Molar Refractivity: 100.981 cm^3
• Polarizability: 38.385754 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.41
• LOG S: -2.23
• Polar Surface Area: 55.95 Å^2
• Rotatable Bonds: 4