4-(diphenylmethoxy)-1-[3-(1H-1,2,3,4-tetrazol-5-yl)propyl]piperidine

• ChemBase ID: 5547
• Molecular Formular: C22H27N5O
• Molecular Mass: 377.48268
• Monoisotopic Mass: 377.22156051
• SMILES: c1ccc(C(OC2CCN(CCCc3[nH]nnn3)CC2)c2ccccc2)cc1
• Canonical SMILES: c1ccc(cc1)C(c1ccccc1)OC1CCN(CC1)CCCc1nnn[nH]1
• InChI: InChI=1S/C22H27N5O/c1-3-8-18(9-4-1)22(19-10-5-2-6-11-19)28-20-13-16-27(17-14-20)15-7-12-21-23-25-26-24-21/h1-6,8-11,20,22H,7,12-17H2,(H,23,24,25,26)
• InChIKey: TZQGXAHOROZEKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(diphenylmethoxy)-1-[3-(1H-1,2,3,4-tetrazol-5-yl)propyl]piperidine
• IUPAC Traditional name: 4-(diphenylmethoxy)-1-[3-(1H-1,2,3,4-tetrazol-5-yl)propyl]piperidine
• Synonyms: 4-(BENZHYDRYLOXY)-1-[3-(1H-TETRAAZOL-5-YL)PROPYL]PIPERIDINE

Database IDs

• PubChem SID: 160968975; 99444388
• PubChem CID: 6540277

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.8687506
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.143772
• LogD (pH = 7.4): 1.2467494
• Log P: 1.2351725
• Molar Refractivity: 113.0136 cm^3
• Polarizability: 42.557636 Å^3
• Polar Surface Area: 66.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.37
• LOG S: -3.95
• Solubility (Water): 4.22e-02 g/l

DETAILS

DrugBank - DB07917

Drug information: experimental