(5-{1-[(6-methoxypyridin-3-yl)methyl]piperidin-4-yl}-4-methyl-4H-1,2,4-triazol-3-yl)methanol

• ChemBase ID: 553190
• Molecular Formular: C16H23N5O2
• Molecular Mass: 317.38612
• Monoisotopic Mass: 317.185175
• SMILES: n1(c(nnc1CO)C1CCN(Cc2cnc(cc2)OC)CC1)C
• Canonical SMILES: COc1ccc(cn1)CN1CCC(CC1)c1nnc(n1C)CO
• InChI: InChI=1S/C16H23N5O2/c1-20-14(11-22)18-19-16(20)13-5-7-21(8-6-13)10-12-3-4-15(23-2)17-9-12/h3-4,9,13,22H,5-8,10-11H2,1-2H3
• InChIKey: YLWZDYNPNLFJTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-{1-[(6-methoxypyridin-3-yl)methyl]piperidin-4-yl}-4-methyl-4H-1,2,4-triazol-3-yl)methanol
• IUPAC Traditional name: (5-{1-[(6-methoxypyridin-3-yl)methyl]piperidin-4-yl}-4-methyl-1,2,4-triazol-3-yl)methanol
• Synonyms: (5-{1-[(6-methoxypyridin-3-yl)methyl]piperidin-4-yl}-4-methyl-4H-1,2,4-triazol-3-yl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.833868
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.374473
• LogD (pH = 7.4): -0.62776494
• Log P: -0.022905607
• Molar Refractivity: 89.668 cm^3
• Polarizability: 33.483505 Å^3
• Polar Surface Area: 76.3 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: -0.02
• LOG S: -1.8
• Polar Surface Area: 76.3 Å^2
• Rotatable Bonds: 5