2-methyl-4-(4-{3-[3-(trifluoromethyl)benzoyl]piperidine-1-carbonyl}phenyl)but-3-yn-2-ol

• ChemBase ID: 325616
• Molecular Formular: C25H24F3NO3
• Molecular Mass: 443.4581696
• Monoisotopic Mass: 443.17082829
• SMILES: N1(C(=O)c2ccc(C#CC(O)(C)C)cc2)CC(C(=O)c2cc(C(F)(F)F)ccc2)CCC1
• Canonical SMILES: O=C(c1ccc(cc1)C#CC(O)(C)C)N1CCCC(C1)C(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C25H24F3NO3/c1-24(2,32)13-12-17-8-10-18(11-9-17)23(31)29-14-4-6-20(16-29)22(30)19-5-3-7-21(15-19)25(26,27)28/h3,5,7-11,15,20,32H,4,6,14,16H2,1-2H3
• InChIKey: ONZOAWQVLOZGPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-(4-{3-[3-(trifluoromethyl)benzoyl]piperidine-1-carbonyl}phenyl)but-3-yn-2-ol
• IUPAC Traditional name: 2-methyl-4-(4-{3-[3-(trifluoromethyl)benzoyl]piperidine-1-carbonyl}phenyl)but-3-yn-2-ol
• Synonyms: {1-[4-(3-hydroxy-3-methyl-1-butyn-1-yl)benzoyl]-3-piperidinyl}[3-(trifluoromethyl)phenyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.708392
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.5359898
• LogD (pH = 7.4): 4.5359898
• Log P: 4.5359898
• Molar Refractivity: 114.4533 cm^3
• Polarizability: 42.867992 Å^3
• Polar Surface Area: 57.61 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: 3.49
• LOG S: -7.8
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 5