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

• ChemBase ID: 442933
• Molecular Formular: C20H23N5O
• Molecular Mass: 349.42952
• Monoisotopic Mass: 349.19026038
• SMILES: n1(c(nn(c1=O)C)C1CN(Cc2ccncc2)CCC1)c1ccccc1
• Canonical SMILES: O=c1n(C)nc(n1c1ccccc1)C1CCCN(C1)Cc1ccncc1
• InChI: InChI=1S/C20H23N5O/c1-23-20(26)25(18-7-3-2-4-8-18)19(22-23)17-6-5-13-24(15-17)14-16-9-11-21-12-10-16/h2-4,7-12,17H,5-6,13-15H2,1H3
• InChIKey: UXPQKYGRIUOXLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.65599227
• LogD (pH = 7.4): 2.3138263
• Log P: 2.694786
• Molar Refractivity: 100.7646 cm^3
• Polarizability: 38.71759 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: 0.37
• LOG S: -0.76
• Polar Surface Area: 55.95 Å^2
• Rotatable Bonds: 4