5-(3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidine-1-carbonyl)pyridine-2,4-diol

• ChemBase ID: 481623
• Molecular Formular: C20H21F3N2O3
• Molecular Mass: 394.3875496
• Monoisotopic Mass: 394.1504272
• SMILES: C(=O)(c1c(cc(nc1)O)O)N1CC(CCc2cc(C(F)(F)F)ccc2)CCC1
• Canonical SMILES: Oc1ncc(c(c1)O)C(=O)N1CCCC(C1)CCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H21F3N2O3/c21-20(22,23)15-5-1-3-13(9-15)6-7-14-4-2-8-25(12-14)19(28)16-11-24-18(27)10-17(16)26/h1,3,5,9-11,14H,2,4,6-8,12H2,(H2,24,26,27)
• InChIKey: KHOBARWBBJTWIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidine-1-carbonyl)pyridine-2,4-diol
• IUPAC Traditional name: 5-(3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidine-1-carbonyl)pyridine-2,4-diol
• Synonyms: 5-[(3-{2-[3-(trifluoromethyl)phenyl]ethyl}-1-piperidinyl)carbonyl]-2,4-pyridinediol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.80544
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.8068085
• LogD (pH = 7.4): 4.790649
• Log P: 4.8070216
• Molar Refractivity: 98.9325 cm^3
• Polarizability: 36.286957 Å^3
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.04
• LOG S: -2.96
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 5