N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(2-methoxyethyl)but-2-ynamide

• ChemBase ID: 517393
• Molecular Formular: C20H27FN2O2
• Molecular Mass: 346.4389832
• Monoisotopic Mass: 346.20565633
• SMILES: C(=O)(C#CC)N(CC1CCN(Cc2c(F)cccc2)CC1)CCOC
• Canonical SMILES: COCCN(C(=O)C#CC)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C20H27FN2O2/c1-3-6-20(24)23(13-14-25-2)15-17-9-11-22(12-10-17)16-18-7-4-5-8-19(18)21/h4-5,7-8,17H,9-16H2,1-2H3
• InChIKey: XWHGKMCIJGSERH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(2-methoxyethyl)but-2-ynamide
• IUPAC Traditional name: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(2-methoxyethyl)but-2-ynamide
• Synonyms: N-{[1-(2-fluorobenzyl)-4-piperidinyl]methyl}-N-(2-methoxyethyl)-2-butynamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.47666025
• LogD (pH = 7.4): 2.243245
• Log P: 2.966416
• Molar Refractivity: 99.042 cm^3
• Polarizability: 37.363907 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.73
• LOG S: -2.88
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 7