N-({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N,6-dimethyl-4-oxo-4H-pyran-2-carboxamide

• ChemBase ID: 351688
• Molecular Formular: C22H27FN2O3
• Molecular Mass: 386.4597832
• Monoisotopic Mass: 386.20057095
• SMILES: c1(C(=O)N(CC2CN(CCc3c(F)cccc3)CCC2)C)cc(=O)cc(o1)C
• Canonical SMILES: O=c1cc(C)oc(c1)C(=O)N(CC1CCCN(C1)CCc1ccccc1F)C
• InChI: InChI=1S/C22H27FN2O3/c1-16-12-19(26)13-21(28-16)22(27)24(2)14-17-6-5-10-25(15-17)11-9-18-7-3-4-8-20(18)23/h3-4,7-8,12-13,17H,5-6,9-11,14-15H2,1-2H3
• InChIKey: UCVMOYXJMDDVJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N,6-dimethyl-4-oxo-4H-pyran-2-carboxamide
• IUPAC Traditional name: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N,6-dimethyl-4-oxopyran-2-carboxamide
• Synonyms: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N,6-dimethyl-4-oxo-4H-pyran-2-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.30785564
• LogD (pH = 7.4): 2.0684175
• Log P: 2.746088
• Molar Refractivity: 110.4298 cm^3
• Polarizability: 40.941933 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.99
• LOG S: -3.72
• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 6