1-[(6-methylpyridin-2-yl)methyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol

• ChemBase ID: 640851
• Molecular Formular: C19H21F3N2O
• Molecular Mass: 350.3780496
• Monoisotopic Mass: 350.16059796
• SMILES: C(c1cc(C2(CCN(Cc3nc(ccc3)C)CC2)O)ccc1)(F)(F)F
• Canonical SMILES: Cc1cccc(n1)CN1CCC(CC1)(O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H21F3N2O/c1-14-4-2-7-17(23-14)13-24-10-8-18(25,9-11-24)15-5-3-6-16(12-15)19(20,21)22/h2-7,12,25H,8-11,13H2,1H3
• InChIKey: MSSUHMQLEGNQHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(6-methylpyridin-2-yl)methyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• IUPAC Traditional name: 1-[(6-methylpyridin-2-yl)methyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• Synonyms: 1-[(6-methyl-2-pyridinyl)methyl]-4-[3-(trifluoromethyl)phenyl]-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.931651
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.87103933
• LogD (pH = 7.4): 2.4588857
• Log P: 2.753962
• Molar Refractivity: 90.7133 cm^3
• Polarizability: 34.2274 Å^3
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.78
• LOG S: -0.97
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 4