2-methyl-4-(4-{[4-(4H-1,2,4-triazol-4-yl)piperidin-1-yl]methyl}phenyl)butan-2-ol

• ChemBase ID: 397039
• Molecular Formular: C19H28N4O
• Molecular Mass: 328.45182
• Monoisotopic Mass: 328.22631154
• SMILES: n1(cnnc1)C1CCN(CC1)Cc1ccc(CCC(O)(C)C)cc1
• Canonical SMILES: CC(CCc1ccc(cc1)CN1CCC(CC1)n1cnnc1)(O)C
• InChI: InChI=1S/C19H28N4O/c1-19(2,24)10-7-16-3-5-17(6-4-16)13-22-11-8-18(9-12-22)23-14-20-21-15-23/h3-6,14-15,18,24H,7-13H2,1-2H3
• InChIKey: WLMCXWAYLFFZSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-(4-{[4-(4H-1,2,4-triazol-4-yl)piperidin-1-yl]methyl}phenyl)butan-2-ol
• IUPAC Traditional name: 2-methyl-4-(4-{[4-(1,2,4-triazol-4-yl)piperidin-1-yl]methyl}phenyl)butan-2-ol
• Synonyms: 2-methyl-4-(4-{[4-(4H-1,2,4-triazol-4-yl)-1-piperidinyl]methyl}phenyl)-2-butanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.385124
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5255594
• LogD (pH = 7.4): 0.16524298
• Log P: 1.5323112
• Molar Refractivity: 99.4183 cm^3
• Polarizability: 37.37119 Å^3
• Polar Surface Area: 54.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.52
• LOG S: -1.89
• Polar Surface Area: 54.18 Å^2
• Rotatable Bonds: 6