(2-{4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl}-1,3-thiazol-4-yl)methanol

• ChemBase ID: 669472
• Molecular Formular: C16H20FN3OS
• Molecular Mass: 321.4129032
• Monoisotopic Mass: 321.1311115
• SMILES: c1(nc(cs1)CO)N1CCN(Cc2ccc(F)cc2)CCC1
• Canonical SMILES: OCc1csc(n1)N1CCCN(CC1)Cc1ccc(cc1)F
• InChI: InChI=1S/C16H20FN3OS/c17-14-4-2-13(3-5-14)10-19-6-1-7-20(9-8-19)16-18-15(11-21)12-22-16/h2-5,12,21H,1,6-11H2
• InChIKey: QSQUVKJOHZWXQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-{4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl}-1,3-thiazol-4-yl)methanol
• IUPAC Traditional name: (2-{4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl}-1,3-thiazol-4-yl)methanol
• Synonyms: {2-[4-(4-fluorobenzyl)-1,4-diazepan-1-yl]-1,3-thiazol-4-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.98993
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.32026854
• LogD (pH = 7.4): 2.0288844
• Log P: 2.512709
• Molar Refractivity: 87.2065 cm^3
• Polarizability: 32.816784 Å^3
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.93
• LOG S: -1.33
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 4