2-(4-methoxyphenyl)-5-{[3-(4H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}pyrimidine

• ChemBase ID: 472882
• Molecular Formular: C19H22N6O
• Molecular Mass: 350.41758
• Monoisotopic Mass: 350.18550935
• SMILES: c1(nnc[nH]1)C1CN(Cc2cnc(nc2)c2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)c1ncc(cn1)CN1CCCC(C1)c1nnc[nH]1
• InChI: InChI=1S/C19H22N6O/c1-26-17-6-4-15(5-7-17)18-20-9-14(10-21-18)11-25-8-2-3-16(12-25)19-22-13-23-24-19/h4-7,9-10,13,16H,2-3,8,11-12H2,1H3,(H,22,23,24)
• InChIKey: SIYQWHHZBSXSON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.815223
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.3024399
• LogD (pH = 7.4): 0.46895805
• Log P: 1.4384776
• Molar Refractivity: 112.3932 cm^3
• Polarizability: 38.622726 Å^3
• Polar Surface Area: 79.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.66
• LOG S: -2.17
• Polar Surface Area: 79.82 Å^2
• Rotatable Bonds: 5