2-chloro-4-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]phenol

• ChemBase ID: 585739
• Molecular Formular: C19H17ClFN3O2
• Molecular Mass: 373.8085832
• Monoisotopic Mass: 373.0993327
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(C(=O)c2cc(c(cc2)O)Cl)CCCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCCN1C(=O)c1ccc(c(c1)Cl)O
• InChI: InChI=1S/C19H17ClFN3O2/c20-13-9-11(4-7-17(13)25)19(26)24-8-2-1-3-16(24)18-22-14-6-5-12(21)10-15(14)23-18/h4-7,9-10,16,25H,1-3,8H2,(H,22,23)
• InChIKey: RHVOWNIPUKLGCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]phenol
• IUPAC Traditional name: 2-chloro-4-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]phenol
• Synonyms: 2-chloro-4-{[2-(5-fluoro-1H-benzimidazol-2-yl)-1-piperidinyl]carbonyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.9519053
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.736325
• LogD (pH = 7.4): 3.2843416
• Log P: 3.7766714
• Molar Refractivity: 96.6693 cm^3
• Polarizability: 37.718555 Å^3
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.89
• LOG S: -3.81
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 2