1-[3-(1H-1,2,3,4-tetrazol-1-yl)propyl]-3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidine

• ChemBase ID: 709701
• Molecular Formular: C18H24F3N5
• Molecular Mass: 367.4118696
• Monoisotopic Mass: 367.19838045
• SMILES: n1nn(cn1)CCCN1CC(CCc2cc(C(F)(F)F)ccc2)CCC1
• Canonical SMILES: FC(c1cccc(c1)CCC1CCCN(C1)CCCn1cnnn1)(F)F
• InChI: InChI=1S/C18H24F3N5/c19-18(20,21)17-6-1-4-15(12-17)7-8-16-5-2-9-25(13-16)10-3-11-26-14-22-23-24-26/h1,4,6,12,14,16H,2-3,5,7-11,13H2
• InChIKey: DMSXYRSBKWGKEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(1H-1,2,3,4-tetrazol-1-yl)propyl]-3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidine
• IUPAC Traditional name: 1-[3-(1,2,3,4-tetrazol-1-yl)propyl]-3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidine
• Synonyms: 1-[3-(1H-tetrazol-1-yl)propyl]-3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.11625707
• LogD (pH = 7.4): 1.2185559
• Log P: 3.5474448
• Molar Refractivity: 108.3034 cm^3
• Polarizability: 35.09058 Å^3
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.08
• LOG S: -4.36
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 8