{3-[(3-methoxyphenyl)methyl]-1-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)piperidin-3-yl}methanol

• ChemBase ID: 715928
• Molecular Formular: C21H25N5O2
• Molecular Mass: 379.4555
• Monoisotopic Mass: 379.20082507
• SMILES: c1(n(nnn1)c1ccccc1)N1CC(Cc2cc(OC)ccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)c1nnnn1c1ccccc1)Cc1cccc(c1)OC
• InChI: InChI=1S/C21H25N5O2/c1-28-19-10-5-7-17(13-19)14-21(16-27)11-6-12-25(15-21)20-22-23-24-26(20)18-8-3-2-4-9-18/h2-5,7-10,13,27H,6,11-12,14-16H2,1H3
• InChIKey: JAQPYQHRXIWHHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[(3-methoxyphenyl)methyl]-1-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)piperidin-3-yl}methanol
• IUPAC Traditional name: {3-[(3-methoxyphenyl)methyl]-1-(1-phenyl-1,2,3,4-tetrazol-5-yl)piperidin-3-yl}methanol
• Synonyms: [3-(3-methoxybenzyl)-1-(1-phenyl-1H-tetrazol-5-yl)piperidin-3-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.059627
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.536234
• LogD (pH = 7.4): 3.5362341
• Log P: 3.5362341
• Molar Refractivity: 110.8404 cm^3
• Polarizability: 41.605743 Å^3
• Polar Surface Area: 76.3 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: 2.78
• LOG S: -4.34
• Polar Surface Area: 76.3 Å^2
• Rotatable Bonds: 6