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

• ChemBase ID: 396273
• Molecular Formular: C21H25N5O
• Molecular Mass: 363.4561
• Monoisotopic Mass: 363.20591045
• SMILES: n1(c(=O)n(nc1CC1CCN(Cc2ccncc2)CC1)C)c1ccccc1
• Canonical SMILES: O=c1n(C)nc(n1c1ccccc1)CC1CCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C21H25N5O/c1-24-21(27)26(19-5-3-2-4-6-19)20(23-24)15-17-9-13-25(14-10-17)16-18-7-11-22-12-8-18/h2-8,11-12,17H,9-10,13-16H2,1H3
• InChIKey: KDKKRCFKIQWZOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.2567047
• LogD (pH = 7.4): 1.4671297
• Log P: 2.7274802
• Molar Refractivity: 105.4937 cm^3
• Polarizability: 40.560158 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.54
• LOG S: -1.01
• Polar Surface Area: 55.95 Å^2
• Rotatable Bonds: 5