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

• ChemBase ID: 637572
• Molecular Formular: C16H22N4O3S
• Molecular Mass: 350.43588
• Monoisotopic Mass: 350.14126158
• SMILES: S(=O)(=O)(N1CCC(Cn2nnc(c2)CO)CC1)c1cc(ccc1)C
• Canonical SMILES: OCc1nnn(c1)CC1CCN(CC1)S(=O)(=O)c1cccc(c1)C
• InChI: InChI=1S/C16H22N4O3S/c1-13-3-2-4-16(9-13)24(22,23)20-7-5-14(6-8-20)10-19-11-15(12-21)17-18-19/h2-4,9,11,14,21H,5-8,10,12H2,1H3
• InChIKey: AYXNWTOAYYVMCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.904898
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1716386
• LogD (pH = 7.4): 1.1716396
• Log P: 1.1716397
• Molar Refractivity: 102.9436 cm^3
• Polarizability: 35.637337 Å^3
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.76
• LOG S: -2.4
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 4