1-[3-(3,4-dimethoxyphenyl)-5-(1H-1,2,3,4-tetrazol-1-yl)benzoyl]piperidin-3-ol

• ChemBase ID: 568939
• Molecular Formular: C21H23N5O4
• Molecular Mass: 409.43842
• Monoisotopic Mass: 409.17500424
• SMILES: n1(nnnc1)c1cc(C(=O)N2CC(O)CCC2)cc(c2cc(c(cc2)OC)OC)c1
• Canonical SMILES: COc1cc(ccc1OC)c1cc(cc(c1)n1cnnn1)C(=O)N1CCCC(C1)O
• InChI: InChI=1S/C21H23N5O4/c1-29-19-6-5-14(11-20(19)30-2)15-8-16(10-17(9-15)26-13-22-23-24-26)21(28)25-7-3-4-18(27)12-25/h5-6,8-11,13,18,27H,3-4,7,12H2,1-2H3
• InChIKey: DEXHRRSEEYCPIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(3,4-dimethoxyphenyl)-5-(1H-1,2,3,4-tetrazol-1-yl)benzoyl]piperidin-3-ol
• IUPAC Traditional name: 1-[3-(3,4-dimethoxyphenyl)-5-(1,2,3,4-tetrazol-1-yl)benzoyl]piperidin-3-ol
• Synonyms: 1-{[3',4'-dimethoxy-5-(1H-tetrazol-1-yl)-3-biphenylyl]carbonyl}-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.866879
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.4160078
• LogD (pH = 7.4): 1.4160079
• Log P: 1.4160079
• Molar Refractivity: 113.4308 cm^3
• Polarizability: 43.572807 Å^3
• Polar Surface Area: 102.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 1.45
• LOG S: -4.05
• Polar Surface Area: 102.6 Å^2
• Rotatable Bonds: 3