2-(5-{3-[2-(2-fluorophenyl)ethyl]piperidine-1-carbonyl}-1H-1,3-benzodiazol-1-yl)ethan-1-ol

• ChemBase ID: 772092
• Molecular Formular: C23H26FN3O2
• Molecular Mass: 395.4698432
• Monoisotopic Mass: 395.20090531
• SMILES: N1(C(=O)c2cc3ncn(c3cc2)CCO)CC(CCc2c(F)cccc2)CCC1
• Canonical SMILES: OCCn1cnc2c1ccc(c2)C(=O)N1CCCC(C1)CCc1ccccc1F
• InChI: InChI=1S/C23H26FN3O2/c24-20-6-2-1-5-18(20)8-7-17-4-3-11-26(15-17)23(29)19-9-10-22-21(14-19)25-16-27(22)12-13-28/h1-2,5-6,9-10,14,16-17,28H,3-4,7-8,11-13,15H2
• InChIKey: GPNHIEAPJHPHCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-{3-[2-(2-fluorophenyl)ethyl]piperidine-1-carbonyl}-1H-1,3-benzodiazol-1-yl)ethan-1-ol
• IUPAC Traditional name: 2-(5-{3-[2-(2-fluorophenyl)ethyl]piperidine-1-carbonyl}-1,3-benzodiazol-1-yl)ethanol
• Synonyms: 2-[5-({3-[2-(2-fluorophenyl)ethyl]-1-piperidinyl}carbonyl)-1H-benzimidazol-1-yl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.456239
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4074056
• LogD (pH = 7.4): 3.471158
• Log P: 3.4720526
• Molar Refractivity: 111.1563 cm^3
• Polarizability: 43.030293 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.76
• LOG S: -4.44
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 6