1-(1,4-dithiepan-6-yl)-N-(4-fluorophenyl)piperidin-3-amine

• ChemBase ID: 847916
• Molecular Formular: C16H23FN2S2
• Molecular Mass: 326.4956232
• Monoisotopic Mass: 326.12866897
• SMILES: N1(C2CSCCSC2)CC(Nc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)NC1CCCN(C1)C1CSCCSC1
• InChI: InChI=1S/C16H23FN2S2/c17-13-3-5-14(6-4-13)18-15-2-1-7-19(10-15)16-11-20-8-9-21-12-16/h3-6,15-16,18H,1-2,7-12H2
• InChIKey: QGODVYMFFLLCAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,4-dithiepan-6-yl)-N-(4-fluorophenyl)piperidin-3-amine
• IUPAC Traditional name: 1-(1,4-dithiepan-6-yl)-N-(4-fluorophenyl)piperidin-3-amine
• Synonyms: 1-(1,4-dithiepan-6-yl)-N-(4-fluorophenyl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.16807142
• LogD (pH = 7.4): 1.4312636
• Log P: 3.0265446
• Molar Refractivity: 94.0579 cm^3
• Polarizability: 35.726593 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 1
• Log P: 3.88
• LOG S: -4.37
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 3