3-[(dimethylamino)methyl]-1-{[4-(trifluoromethoxy)phenyl]methyl}piperidin-3-ol

• ChemBase ID: 403305
• Molecular Formular: C16H23F3N2O2
• Molecular Mass: 332.3612296
• Monoisotopic Mass: 332.17116265
• SMILES: C(Oc1ccc(CN2CC(CN(C)C)(O)CCC2)cc1)(F)(F)F
• Canonical SMILES: CN(CC1(O)CCCN(C1)Cc1ccc(cc1)OC(F)(F)F)C
• InChI: InChI=1S/C16H23F3N2O2/c1-20(2)11-15(22)8-3-9-21(12-15)10-13-4-6-14(7-5-13)23-16(17,18)19/h4-7,22H,3,8-12H2,1-2H3
• InChIKey: RFEFCPHSKRPXTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(dimethylamino)methyl]-1-{[4-(trifluoromethoxy)phenyl]methyl}piperidin-3-ol
• IUPAC Traditional name: 3-[(dimethylamino)methyl]-1-{[4-(trifluoromethoxy)phenyl]methyl}piperidin-3-ol
• Synonyms: 3-[(dimethylamino)methyl]-1-[4-(trifluoromethoxy)benzyl]-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.0417795
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7147402
• LogD (pH = 7.4): 0.8697128
• Log P: 3.0636299
• Molar Refractivity: 79.0832 cm^3
• Polarizability: 31.587177 Å^3
• Polar Surface Area: 35.94 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: 2.4
• LOG S: -2.67
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 6