1-(1-methylcyclohexanecarbonyl)-3-[3-(trifluoromethyl)benzoyl]piperidine

• ChemBase ID: 363520
• Molecular Formular: C21H26F3NO2
• Molecular Mass: 381.4318496
• Monoisotopic Mass: 381.19156374
• SMILES: N1(C(=O)C2(C)CCCCC2)CC(C(=O)c2cc(C(F)(F)F)ccc2)CCC1
• Canonical SMILES: O=C(C1(C)CCCCC1)N1CCCC(C1)C(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H26F3NO2/c1-20(10-3-2-4-11-20)19(27)25-12-6-8-16(14-25)18(26)15-7-5-9-17(13-15)21(22,23)24/h5,7,9,13,16H,2-4,6,8,10-12,14H2,1H3
• InChIKey: WNEMWIULIRBSAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-methylcyclohexanecarbonyl)-3-[3-(trifluoromethyl)benzoyl]piperidine
• IUPAC Traditional name: 1-(1-methylcyclohexanecarbonyl)-3-[3-(trifluoromethyl)benzoyl]piperidine
• Synonyms: {1-[(1-methylcyclohexyl)carbonyl]-3-piperidinyl}[3-(trifluoromethyl)phenyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.258652
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.9476805
• LogD (pH = 7.4): 4.9476857
• Log P: 4.947686
• Molar Refractivity: 97.9812 cm^3
• Polarizability: 36.93998 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.88
• LOG S: -4.98
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 3