{1-[3-(2H-1,3-benzodioxol-5-yl)-2-methylpropyl]-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl}methanol

• ChemBase ID: 526726
• Molecular Formular: C25H30F3NO3
• Molecular Mass: 449.5058096
• Monoisotopic Mass: 449.21777849
• SMILES: C(c1cc(CC2(CCN(CC(Cc3cc4c(OCO4)cc3)C)CC2)CO)ccc1)(F)(F)F
• Canonical SMILES: OCC1(CCN(CC1)CC(Cc1ccc2c(c1)OCO2)C)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C25H30F3NO3/c1-18(11-19-5-6-22-23(13-19)32-17-31-22)15-29-9-7-24(16-30,8-10-29)14-20-3-2-4-21(12-20)25(26,27)28/h2-6,12-13,18,30H,7-11,14-17H2,1H3
• InChIKey: XAVHJWHMAWRDAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[3-(2H-1,3-benzodioxol-5-yl)-2-methylpropyl]-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl}methanol
• IUPAC Traditional name: {1-[3-(2H-1,3-benzodioxol-5-yl)-2-methylpropyl]-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl}methanol
• Synonyms: {1-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-4-[3-(trifluoromethyl)benzyl]-4-piperidinyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.094957
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8305413
• LogD (pH = 7.4): 2.993966
• Log P: 5.248961
• Molar Refractivity: 117.8053 cm^3
• Polarizability: 44.8852 Å^3
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 5.17
• LOG S: -4.82
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 7