N-[(2-fluorophenyl)methyl]-3-{1-[4-(3-hydroxy-3-methylbut-1-yn-1-yl)benzoyl]piperidin-3-yl}propanamide

• ChemBase ID: 449809
• Molecular Formular: C27H31FN2O3
• Molecular Mass: 450.5450432
• Monoisotopic Mass: 450.23187108
• SMILES: N1(C(=O)c2ccc(C#CC(O)(C)C)cc2)CC(CCC(=O)NCc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(NCc1ccccc1F)CCC1CCCN(C1)C(=O)c1ccc(cc1)C#CC(O)(C)C
• InChI: InChI=1S/C27H31FN2O3/c1-27(2,33)16-15-20-9-12-22(13-10-20)26(32)30-17-5-6-21(19-30)11-14-25(31)29-18-23-7-3-4-8-24(23)28/h3-4,7-10,12-13,21,33H,5-6,11,14,17-19H2,1-2H3,(H,29,31)
• InChIKey: BTTJJSAFBIAMOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-fluorophenyl)methyl]-3-{1-[4-(3-hydroxy-3-methylbut-1-yn-1-yl)benzoyl]piperidin-3-yl}propanamide
• IUPAC Traditional name: N-[(2-fluorophenyl)methyl]-3-{1-[4-(3-hydroxy-3-methylbut-1-yn-1-yl)benzoyl]piperidin-3-yl}propanamide
• Synonyms: N-(2-fluorobenzyl)-3-{1-[4-(3-hydroxy-3-methyl-1-butyn-1-yl)benzoyl]-3-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.672018
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.743027
• LogD (pH = 7.4): 3.743027
• Log P: 3.7430272
• Molar Refractivity: 125.4635 cm^3
• Polarizability: 48.18249 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.24
• LOG S: -6.36
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 8