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

• ChemBase ID: 520684
• Molecular Formular: C18H20F3N3O
• Molecular Mass: 351.3661096
• Monoisotopic Mass: 351.15584694
• SMILES: C(c1cc(C2(CCN(Cc3c(nccc3)N)CC2)O)ccc1)(F)(F)F
• Canonical SMILES: Nc1ncccc1CN1CCC(CC1)(O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H20F3N3O/c19-18(20,21)15-5-1-4-14(11-15)17(25)6-9-24(10-7-17)12-13-3-2-8-23-16(13)22/h1-5,8,11,25H,6-7,9-10,12H2,(H2,22,23)
• InChIKey: MIWDEMLLUXAQNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.931655
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.123148836
• LogD (pH = 7.4): 1.6714118
• Log P: 2.3066516
• Molar Refractivity: 91.6579 cm^3
• Polarizability: 33.636833 Å^3
• Polar Surface Area: 62.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.21
• LOG S: -1.79
• Polar Surface Area: 62.38 Å^2
• Rotatable Bonds: 4