{6-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidine-1-carbonyl]pyridin-2-yl}methanol

• ChemBase ID: 715845
• Molecular Formular: C18H17FN4O2
• Molecular Mass: 340.3515832
• Monoisotopic Mass: 340.13355402
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(C(=O)c2nc(CO)ccc2)CCC1
• Canonical SMILES: OCc1cccc(n1)C(=O)N1CCCC1c1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C18H17FN4O2/c19-11-6-7-13-15(9-11)22-17(21-13)16-5-2-8-23(16)18(25)14-4-1-3-12(10-24)20-14/h1,3-4,6-7,9,16,24H,2,5,8,10H2,(H,21,22)
• InChIKey: RLCOKFLSBMPUOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {6-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidine-1-carbonyl]pyridin-2-yl}methanol
• IUPAC Traditional name: {6-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidine-1-carbonyl]pyridin-2-yl}methanol
• Synonyms: (6-{[2-(5-fluoro-1H-benzimidazol-2-yl)-1-pyrrolidinyl]carbonyl}-2-pyridinyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.466054
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4887241
• LogD (pH = 7.4): 1.5962822
• Log P: 1.5978917
• Molar Refractivity: 89.0474 cm^3
• Polarizability: 34.940746 Å^3
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.13
• LOG S: -2.88
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 3