(2S)-1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-hydroxy-3-phenylpropan-1-one

• ChemBase ID: 639770
• Molecular Formular: C20H23FN2O2
• Molecular Mass: 342.4072232
• Monoisotopic Mass: 342.17435621
• SMILES: C(=O)(N1CCN(c2ccc(cc2)F)CCC1)[C@H](Cc1ccccc1)O
• Canonical SMILES: Fc1ccc(cc1)N1CCCN(CC1)C(=O)[C@H](Cc1ccccc1)O
• InChI: InChI=1S/C20H23FN2O2/c21-17-7-9-18(10-8-17)22-11-4-12-23(14-13-22)20(25)19(24)15-16-5-2-1-3-6-16/h1-3,5-10,19,24H,4,11-15H2/t19-/m0/s1
• InChIKey: UBQJVCPZMQFVQX-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-hydroxy-3-phenylpropan-1-one
• IUPAC Traditional name: (2S)-1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-hydroxy-3-phenylpropan-1-one
• Synonyms: (2S)-1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-1-oxo-3-phenyl-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.080352
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7420745
• LogD (pH = 7.4): 2.7654998
• Log P: 2.7658079
• Molar Refractivity: 96.7048 cm^3
• Polarizability: 36.549484 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.87
• LOG S: -4.15
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 4