[1-(2-methoxypyridine-3-carbonyl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl]methanol

• ChemBase ID: 646753
• Molecular Formular: C21H23F3N2O3
• Molecular Mass: 408.4141296
• Monoisotopic Mass: 408.16607727
• SMILES: C(=O)(c1c(nccc1)OC)N1CCC(Cc2cc(C(F)(F)F)ccc2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)C(=O)c1cccnc1OC)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H23F3N2O3/c1-29-18-17(6-3-9-25-18)19(28)26-10-7-20(14-27,8-11-26)13-15-4-2-5-16(12-15)21(22,23)24/h2-6,9,12,27H,7-8,10-11,13-14H2,1H3
• InChIKey: HRLRIEHBDOLNGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(2-methoxypyridine-3-carbonyl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl]methanol
• IUPAC Traditional name: [1-(2-methoxypyridine-3-carbonyl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl]methanol
• Synonyms: {1-[(2-methoxy-3-pyridinyl)carbonyl]-4-[3-(trifluoromethyl)benzyl]-4-piperidinyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.0949135
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1031704
• LogD (pH = 7.4): 3.1032336
• Log P: 3.1032343
• Molar Refractivity: 103.1597 cm^3
• Polarizability: 38.188335 Å^3
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.83
• LOG S: -5.3
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 4