[1-(1,2,3,4-tetrahydronaphthalen-2-yl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl]methanol

• ChemBase ID: 323634
• Molecular Formular: C24H28F3NO
• Molecular Mass: 403.4804296
• Monoisotopic Mass: 403.21229918
• SMILES: C(c1cc(CC2(CCN(C3Cc4c(CC3)cccc4)CC2)CO)ccc1)(F)(F)F
• Canonical SMILES: OCC1(CCN(CC1)C1CCc2c(C1)cccc2)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C24H28F3NO/c25-24(26,27)21-7-3-4-18(14-21)16-23(17-29)10-12-28(13-11-23)22-9-8-19-5-1-2-6-20(19)15-22/h1-7,14,22,29H,8-13,15-17H2
• InChIKey: SYIBUPCZYUAMTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(1,2,3,4-tetrahydronaphthalen-2-yl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl]methanol
• IUPAC Traditional name: [1-(1,2,3,4-tetrahydronaphthalen-2-yl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl]methanol
• Synonyms: {1-(1,2,3,4-tetrahydro-2-naphthalenyl)-4-[3-(trifluoromethyl)benzyl]-4-piperidinyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.094957
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9254228
• LogD (pH = 7.4): 3.0073123
• Log P: 5.36041
• Molar Refractivity: 110.5466 cm^3
• Polarizability: 41.557945 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 5.01
• LOG S: -5.6
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 4