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

• ChemBase ID: 733556
• Molecular Formular: C17H23F2N5
• Molecular Mass: 335.3948264
• Monoisotopic Mass: 335.1921522
• SMILES: n1nn(cn1)CCCN1CC(CCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: Fc1ccc(cc1F)CCC1CCCN(C1)CCCn1cnnn1
• InChI: InChI=1S/C17H23F2N5/c18-16-7-6-14(11-17(16)19)4-5-15-3-1-8-23(12-15)9-2-10-24-13-20-21-22-24/h6-7,11,13,15H,1-5,8-10,12H2
• InChIKey: KMQJTFDEWCVLOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.46921536
• LogD (pH = 7.4): 0.66776043
• Log P: 2.9550002
• Molar Refractivity: 102.7625 cm^3
• Polarizability: 33.418827 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: 3.52
• LOG S: -3.64
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 7