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

• ChemBase ID: 508860
• Molecular Formular: C27H33FN2O2
• Molecular Mass: 436.5615232
• Monoisotopic Mass: 436.25260653
• SMILES: C(=O)(N(CC1CCN(CCc2ccc(F)cc2)CC1)C)c1ccc(C#CC(O)(C)C)cc1
• Canonical SMILES: Fc1ccc(cc1)CCN1CCC(CC1)CN(C(=O)c1ccc(cc1)C#CC(O)(C)C)C
• InChI: InChI=1S/C27H33FN2O2/c1-27(2,32)16-12-21-4-8-24(9-5-21)26(31)29(3)20-23-14-18-30(19-15-23)17-13-22-6-10-25(28)11-7-22/h4-11,23,32H,13-15,17-20H2,1-3H3
• InChIKey: QVTPYTGHNLOCEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.709651
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1456432
• LogD (pH = 7.4): 2.7637475
• Log P: 4.318127
• Molar Refractivity: 126.2877 cm^3
• Polarizability: 48.416073 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.87
• LOG S: -6.68
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 8