[1-(quinolin-6-ylmethyl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl]methanol

• ChemBase ID: 552178
• Molecular Formular: C24H25F3N2O
• Molecular Mass: 414.4633096
• Monoisotopic Mass: 414.19189809
• SMILES: C(c1cc(CC2(CCN(Cc3cc4c(nccc4)cc3)CC2)CO)ccc1)(F)(F)F
• Canonical SMILES: OCC1(CCN(CC1)Cc1ccc2c(c1)cccn2)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C24H25F3N2O/c25-24(26,27)21-5-1-3-18(14-21)15-23(17-30)8-11-29(12-9-23)16-19-6-7-22-20(13-19)4-2-10-28-22/h1-7,10,13-14,30H,8-9,11-12,15-17H2
• InChIKey: DZEAHQXJVNIETM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(quinolin-6-ylmethyl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl]methanol
• IUPAC Traditional name: [1-(quinolin-6-ylmethyl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl]methanol
• Synonyms: {1-(6-quinolinylmethyl)-4-[3-(trifluoromethyl)benzyl]-4-piperidinyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.094955
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4741186
• LogD (pH = 7.4): 3.0821846
• Log P: 4.6851797
• Molar Refractivity: 112.1321 cm^3
• Polarizability: 43.49784 Å^3
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.41
• LOG S: -4.98
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 5