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

• ChemBase ID: 769690
• Molecular Formular: C19H23N5O
• Molecular Mass: 337.41882
• Monoisotopic Mass: 337.19026038
• SMILES: n1(c(nnc1CO)C1CCN(Cc2c3c(ncc2)cccc3)CC1)C
• Canonical SMILES: OCc1nnc(n1C)C1CCN(CC1)Cc1ccnc2c1cccc2
• InChI: InChI=1S/C19H23N5O/c1-23-18(13-25)21-22-19(23)14-7-10-24(11-8-14)12-15-6-9-20-17-5-3-2-4-16(15)17/h2-6,9,14,25H,7-8,10-13H2,1H3
• InChIKey: BKELGXDDOAQJBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.833874
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.2838838
• LogD (pH = 7.4): -0.6864466
• Log P: 0.9156352
• Molar Refractivity: 98.9695 cm^3
• Polarizability: 38.463573 Å^3
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.74
• LOG S: -1.28
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 4