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

• ChemBase ID: 460909
• Molecular Formular: C17H23F2N5
• Molecular Mass: 335.3948264
• Monoisotopic Mass: 335.1921522
• SMILES: n1nn(cn1)CCCN1CC(CCc2c(F)cccc2F)CCC1
• Canonical SMILES: Fc1cccc(c1CCC1CCCN(C1)CCCn1cnnn1)F
• InChI: InChI=1S/C17H23F2N5/c18-16-5-1-6-17(19)15(16)8-7-14-4-2-9-23(12-14)10-3-11-24-13-20-21-22-24/h1,5-6,13-14H,2-4,7-12H2
• InChIKey: YFRJSYOTPXPKNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.42811805
• LogD (pH = 7.4): 0.86310023
• Log P: 2.9550002
• Molar Refractivity: 102.7625 cm^3
• Polarizability: 33.42398 Å^3
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.65
• LOG S: -3.75
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 7