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

• ChemBase ID: 750812
• Molecular Formular: C18H26N4O2
• Molecular Mass: 330.42464
• Monoisotopic Mass: 330.20557609
• SMILES: n1nc(cn1CC1CCN(Cc2c(cc(cc2)OC)C)CC1)CO
• Canonical SMILES: COc1ccc(c(c1)C)CN1CCC(CC1)Cn1nnc(c1)CO
• InChI: InChI=1S/C18H26N4O2/c1-14-9-18(24-2)4-3-16(14)11-21-7-5-15(6-8-21)10-22-12-17(13-23)19-20-22/h3-4,9,12,15,23H,5-8,10-11,13H2,1-2H3
• InChIKey: RBAWSBJPCWHBJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.9049015
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2556067
• LogD (pH = 7.4): 0.37416726
• Log P: 1.9019823
• Molar Refractivity: 105.9982 cm^3
• Polarizability: 36.198772 Å^3
• Polar Surface Area: 63.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.26
• LOG S: -1.68
• Polar Surface Area: 63.41 Å^2
• Rotatable Bonds: 6