3-[2-(2,6-difluorophenyl)ethyl]-1-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]piperidine

• ChemBase ID: 852636
• Molecular Formular: C21H21F2N5O
• Molecular Mass: 397.4211464
• Monoisotopic Mass: 397.17141676
• SMILES: C(=O)(N1CC(CCc2c(F)cccc2F)CCC1)c1c(c2nnn[nH]2)cccc1
• Canonical SMILES: O=C(c1ccccc1c1nnn[nH]1)N1CCCC(C1)CCc1c(F)cccc1F
• InChI: InChI=1S/C21H21F2N5O/c22-18-8-3-9-19(23)17(18)11-10-14-5-4-12-28(13-14)21(29)16-7-2-1-6-15(16)20-24-26-27-25-20/h1-3,6-9,14H,4-5,10-13H2,(H,24,25,26,27)
• InChIKey: BBWQVXFIBWDGDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(2,6-difluorophenyl)ethyl]-1-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]piperidine
• IUPAC Traditional name: 3-[2-(2,6-difluorophenyl)ethyl]-1-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]piperidine
• Synonyms: 3-[2-(2,6-difluorophenyl)ethyl]-1-[2-(1H-tetrazol-5-yl)benzoyl]piperidine

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 2.4730113
• Log P: 4.0754824
• Molar Refractivity: 118.6354 cm^3
• Polarizability: 39.55278 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 4.1332936
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8860672

供应商提供(Chembridge)

• Log P: 2.92
• LOG S: -4.59
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1