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

• ChemBase ID: 790781
• Molecular Formular: C20H21N5O
• Molecular Mass: 347.41364
• Monoisotopic Mass: 347.17461032
• SMILES: C(=O)(N1CC(c2cc(ccc2)C)CCC1)c1c(c2nnn[nH]2)cccc1
• Canonical SMILES: Cc1cccc(c1)C1CCCN(C1)C(=O)c1ccccc1c1[nH]nnn1
• InChI: InChI=1S/C20H21N5O/c1-14-6-4-7-15(12-14)16-8-5-11-25(13-16)20(26)18-10-3-2-9-17(18)19-21-23-24-22-19/h2-4,6-7,9-10,12,16H,5,8,11,13H2,1H3,(H,21,22,23,24)
• InChIKey: CUUCIHAABMYMAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methylphenyl)-1-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]piperidine
• IUPAC Traditional name: 3-(3-methylphenyl)-1-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]piperidine
• Synonyms: 3-(3-methylphenyl)-1-[2-(1H-tetrazol-5-yl)benzoyl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1332865
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2249432
• LogD (pH = 7.4): 1.8118912
• Log P: 3.4143627
• Molar Refractivity: 114.0418 cm^3
• Polarizability: 38.33677 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.33
• LOG S: -3.72
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 3