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

• ChemBase ID: 762408
• Molecular Formular: C21H23N5O3
• Molecular Mass: 393.43902
• Monoisotopic Mass: 393.18008962
• SMILES: n1(nnnc1)c1cc(C(=O)N2CCCCC2)cc(c2cc(c(cc2)OC)OC)c1
• Canonical SMILES: COc1cc(ccc1OC)c1cc(cc(c1)n1cnnn1)C(=O)N1CCCCC1
• InChI: InChI=1S/C21H23N5O3/c1-28-19-7-6-15(13-20(19)29-2)16-10-17(21(27)25-8-4-3-5-9-25)12-18(11-16)26-14-22-23-24-26/h6-7,10-14H,3-5,8-9H2,1-2H3
• InChIKey: DJGFZRCFRMDZPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.4909112
• LogD (pH = 7.4): 2.4909115
• Log P: 2.4909115
• Molar Refractivity: 112.0693 cm^3
• Polarizability: 42.946682 Å^3
• Polar Surface Area: 82.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.51
• LOG S: -3.9
• Polar Surface Area: 82.37 Å^2
• Rotatable Bonds: 3