2-{3-[(3-fluorophenyl)amino]piperidine-1-carbonyl}-6-methylphenol

• ChemBase ID: 676044
• Molecular Formular: C19H21FN2O2
• Molecular Mass: 328.3806432
• Monoisotopic Mass: 328.15870614
• SMILES: C(=O)(c1c(c(ccc1)C)O)N1CC(Nc2cc(F)ccc2)CCC1
• Canonical SMILES: Fc1cccc(c1)NC1CCCN(C1)C(=O)c1cccc(c1O)C
• InChI: InChI=1S/C19H21FN2O2/c1-13-5-2-9-17(18(13)23)19(24)22-10-4-8-16(12-22)21-15-7-3-6-14(20)11-15/h2-3,5-7,9,11,16,21,23H,4,8,10,12H2,1H3
• InChIKey: NJZTXCNBSFPKFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[(3-fluorophenyl)amino]piperidine-1-carbonyl}-6-methylphenol
• IUPAC Traditional name: 2-{3-[(3-fluorophenyl)amino]piperidine-1-carbonyl}-6-methylphenol
• Synonyms: 2-({3-[(3-fluorophenyl)amino]-1-piperidinyl}carbonyl)-6-methylphenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.550696
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.0051813
• LogD (pH = 7.4): 3.984304
• Log P: 4.0138597
• Molar Refractivity: 93.6623 cm^3
• Polarizability: 34.410652 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.07
• LOG S: -3.64
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 3