6-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]hexan-1-ol

• ChemBase ID: 755831
• Molecular Formular: C17H24FN3O
• Molecular Mass: 305.3903632
• Monoisotopic Mass: 305.19034062
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(CCC1)CCCCCCO
• Canonical SMILES: OCCCCCCN1CCCC1c1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C17H24FN3O/c18-13-7-8-14-15(12-13)20-17(19-14)16-6-5-10-21(16)9-3-1-2-4-11-22/h7-8,12,16,22H,1-6,9-11H2,(H,19,20)
• InChIKey: IERNTNLXKMAOBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]hexan-1-ol
• IUPAC Traditional name: 6-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]hexan-1-ol
• Synonyms: 6-[2-(5-fluoro-1H-benzimidazol-2-yl)-1-pyrrolidinyl]-1-hexanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.4777
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.22107202
• LogD (pH = 7.4): 1.9916039
• Log P: 2.8108807
• Molar Refractivity: 85.3452 cm^3
• Polarizability: 34.122105 Å^3
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.48
• LOG S: -2.54
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 7