ethyl 3-[(4-fluorophenyl)methyl]-1-[3-(3-hydroxy-3-methylbut-1-yn-1-yl)benzoyl]piperidine-3-carboxylate

• ChemBase ID: 665753
• Molecular Formular: C27H30FNO4
• Molecular Mass: 451.5298032
• Monoisotopic Mass: 451.21588667
• SMILES: C1(CN(C(=O)c2cc(C#CC(O)(C)C)ccc2)CCC1)(C(=O)OCC)Cc1ccc(F)cc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1cccc(c1)C#CC(O)(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C27H30FNO4/c1-4-33-25(31)27(18-21-9-11-23(28)12-10-21)14-6-16-29(19-27)24(30)22-8-5-7-20(17-22)13-15-26(2,3)32/h5,7-12,17,32H,4,6,14,16,18-19H2,1-3H3
• InChIKey: CJICQDLIVAMTJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-[(4-fluorophenyl)methyl]-1-[3-(3-hydroxy-3-methylbut-1-yn-1-yl)benzoyl]piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 3-[(4-fluorophenyl)methyl]-1-[3-(3-hydroxy-3-methylbut-1-yn-1-yl)benzoyl]piperidine-3-carboxylate
• Synonyms: ethyl 3-(4-fluorobenzyl)-1-[3-(3-hydroxy-3-methyl-1-butyn-1-yl)benzoyl]-3-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.712742
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.683693
• LogD (pH = 7.4): 4.683693
• Log P: 4.683693
• Molar Refractivity: 123.5936 cm^3
• Polarizability: 47.74846 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.92
• LOG S: -6.54
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 6