N-[2-(4-fluorophenyl)-1-(1-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}piperidin-4-yl)ethyl]-2-methoxy-N-methylacetamide

• ChemBase ID: 409963
• Molecular Formular: C29H37FN2O3
• Molecular Mass: 480.6140832
• Monoisotopic Mass: 480.27882127
• SMILES: N(C(C1CCN(Cc2ccc(C#CC(O)(C)C)cc2)CC1)Cc1ccc(F)cc1)(C(=O)COC)C
• Canonical SMILES: COCC(=O)N(C(C1CCN(CC1)Cc1ccc(cc1)C#CC(O)(C)C)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C29H37FN2O3/c1-29(2,34)16-13-22-5-7-24(8-6-22)20-32-17-14-25(15-18-32)27(31(3)28(33)21-35-4)19-23-9-11-26(30)12-10-23/h5-12,25,27,34H,14-15,17-21H2,1-4H3
• InChIKey: QSVSPCPHISYYGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-fluorophenyl)-1-(1-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}piperidin-4-yl)ethyl]-2-methoxy-N-methylacetamide
• IUPAC Traditional name: N-[2-(4-fluorophenyl)-1-(1-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}piperidin-4-yl)ethyl]-2-methoxy-N-methylacetamide
• Synonyms: N-(2-(4-fluorophenyl)-1-{1-[4-(3-hydroxy-3-methyl-1-butyn-1-yl)benzyl]-4-piperidinyl}ethyl)-2-methoxy-N-methylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.715977
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0774426
• LogD (pH = 7.4): 2.7941759
• Log P: 4.0740714
• Molar Refractivity: 136.3534 cm^3
• Polarizability: 53.08402 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.39
• LOG S: -5.88
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 9