N-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}-2-(4H-1,2,4-triazol-4-yl)pyridine-4-carboxamide

• ChemBase ID: 478563
• Molecular Formular: C21H24N6O2
• Molecular Mass: 392.45426
• Monoisotopic Mass: 392.19607404
• SMILES: n1(c2cc(C(=O)NC3CN(Cc4cc(OC)ccc4)CCC3)ccn2)cnnc1
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1)NC(=O)c1ccnc(c1)n1cnnc1
• InChI: InChI=1S/C21H24N6O2/c1-29-19-6-2-4-16(10-19)12-26-9-3-5-18(13-26)25-21(28)17-7-8-22-20(11-17)27-14-23-24-15-27/h2,4,6-8,10-11,14-15,18H,3,5,9,12-13H2,1H3,(H,25,28)
• InChIKey: LHDMUMOFCWMFEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}-2-(4H-1,2,4-triazol-4-yl)pyridine-4-carboxamide
• IUPAC Traditional name: N-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}-2-(1,2,4-triazol-4-yl)pyridine-4-carboxamide
• Synonyms: N-[1-(3-methoxybenzyl)-3-piperidinyl]-2-(4H-1,2,4-triazol-4-yl)isonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.62857
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.7824409
• LogD (pH = 7.4): 0.88250226
• Log P: 1.278071
• Molar Refractivity: 122.6604 cm^3
• Polarizability: 41.76504 Å^3
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.75
• LOG S: -2.7
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 6