1-(4-fluorophenyl)-4-(thian-4-yl)-1,4-diazepane

• ChemBase ID: 449052
• Molecular Formular: C16H23FN2S
• Molecular Mass: 294.4306232
• Monoisotopic Mass: 294.15659797
• SMILES: N1(c2ccc(cc2)F)CCN(C2CCSCC2)CCC1
• Canonical SMILES: Fc1ccc(cc1)N1CCCN(CC1)C1CCSCC1
• InChI: InChI=1S/C16H23FN2S/c17-14-2-4-15(5-3-14)18-8-1-9-19(11-10-18)16-6-12-20-13-7-16/h2-5,16H,1,6-13H2
• InChIKey: KTBDHBGKPRWKBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)-4-(thian-4-yl)-1,4-diazepane
• IUPAC Traditional name: 1-(4-fluorophenyl)-4-(thian-4-yl)-1,4-diazepane
• Synonyms: 1-(4-fluorophenyl)-4-(tetrahydro-2H-thiopyran-4-yl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.43139508
• LogD (pH = 7.4): 0.7464088
• Log P: 2.9837313
• Molar Refractivity: 86.0716 cm^3
• Polarizability: 32.662266 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 0
• Log P: 2.82
• LOG S: -2.75
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 2