1-(1,4-dithiepan-6-yl)-4-[(4-fluorophenyl)methyl]piperidine

• ChemBase ID: 434847
• Molecular Formular: C17H24FNS2
• Molecular Mass: 325.5075632
• Monoisotopic Mass: 325.13341999
• SMILES: N1(C2CSCCSC2)CCC(Cc2ccc(F)cc2)CC1
• Canonical SMILES: Fc1ccc(cc1)CC1CCN(CC1)C1CSCCSC1
• InChI: InChI=1S/C17H24FNS2/c18-16-3-1-14(2-4-16)11-15-5-7-19(8-6-15)17-12-20-9-10-21-13-17/h1-4,15,17H,5-13H2
• InChIKey: YZGKVTOGBIOKKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,4-dithiepan-6-yl)-4-[(4-fluorophenyl)methyl]piperidine
• IUPAC Traditional name: 1-(1,4-dithiepan-6-yl)-4-[(4-fluorophenyl)methyl]piperidine
• Synonyms: 1-(1,4-dithiepan-6-yl)-4-(4-fluorobenzyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.6065566
• LogD (pH = 7.4): 1.8576876
• Log P: 4.0022388
• Molar Refractivity: 93.9505 cm^3
• Polarizability: 36.350677 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 0
• Log P: 4.41
• LOG S: -4.33
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 3