1-benzyl-4-(3-fluoropyridin-2-yl)-1,4-diazepan-6-ol

• ChemBase ID: 645754
• Molecular Formular: C17H20FN3O
• Molecular Mass: 301.3586032
• Monoisotopic Mass: 301.1590405
• SMILES: N1(c2ncccc2F)CC(CN(Cc2ccccc2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)c1ncccc1F)Cc1ccccc1
• InChI: InChI=1S/C17H20FN3O/c18-16-7-4-8-19-17(16)21-10-9-20(12-15(22)13-21)11-14-5-2-1-3-6-14/h1-8,15,22H,9-13H2
• InChIKey: YLDRQIDEAGXDAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-4-(3-fluoropyridin-2-yl)-1,4-diazepan-6-ol
• IUPAC Traditional name: 1-benzyl-4-(3-fluoropyridin-2-yl)-1,4-diazepan-6-ol
• Synonyms: 1-benzyl-4-(3-fluoro-2-pyridinyl)-1,4-diazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.498852
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.20974302
• LogD (pH = 7.4): 1.9533733
• Log P: 2.5420344
• Molar Refractivity: 85.4848 cm^3
• Polarizability: 32.282543 Å^3
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.92
• LOG S: -2.03
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 3