phenyl(1-{[1-(pyrazin-2-yl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)methanol

• ChemBase ID: 576081
• Molecular Formular: C19H22N6O
• Molecular Mass: 350.41758
• Monoisotopic Mass: 350.18550935
• SMILES: c1(nnn(c1)CC1CCN(c2nccnc2)CC1)C(c1ccccc1)O
• Canonical SMILES: OC(c1nnn(c1)CC1CCN(CC1)c1cnccn1)c1ccccc1
• InChI: InChI=1S/C19H22N6O/c26-19(16-4-2-1-3-5-16)17-14-25(23-22-17)13-15-6-10-24(11-7-15)18-12-20-8-9-21-18/h1-5,8-9,12,14-15,19,26H,6-7,10-11,13H2
• InChIKey: KRHFAOFXSLKRAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: phenyl(1-{[1-(pyrazin-2-yl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)methanol
• IUPAC Traditional name: phenyl(1-{[1-(pyrazin-2-yl)piperidin-4-yl]methyl}-1,2,3-triazol-4-yl)methanol
• Synonyms: phenyl(1-{[1-(2-pyrazinyl)-4-piperidinyl]methyl}-1H-1,2,3-triazol-4-yl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.828832
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.808307
• LogD (pH = 7.4): 1.8084183
• Log P: 1.8084214
• Molar Refractivity: 110.7373 cm^3
• Polarizability: 37.490597 Å^3
• Polar Surface Area: 79.96 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.86
• LOG S: -2.49
• Polar Surface Area: 79.96 Å^2
• Rotatable Bonds: 5