N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N,2-dimethylfuran-3-carboxamide

• ChemBase ID: 360130
• Molecular Formular: C21H27FN2O2
• Molecular Mass: 358.4496832
• Monoisotopic Mass: 358.20565633
• SMILES: c1(C(=O)N(CC2CCN(CCc3c(F)cccc3)CC2)C)c(occ1)C
• Canonical SMILES: Fc1ccccc1CCN1CCC(CC1)CN(C(=O)c1ccoc1C)C
• InChI: InChI=1S/C21H27FN2O2/c1-16-19(10-14-26-16)21(25)23(2)15-17-7-11-24(12-8-17)13-9-18-5-3-4-6-20(18)22/h3-6,10,14,17H,7-9,11-13,15H2,1-2H3
• InChIKey: BBMWFKYKYFDPDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N,2-dimethylfuran-3-carboxamide
• IUPAC Traditional name: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N,2-dimethylfuran-3-carboxamide
• Synonyms: N-({1-[2-(2-fluorophenyl)ethyl]-4-piperidinyl}methyl)-N,2-dimethyl-3-furamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.34169278
• LogD (pH = 7.4): 2.0843933
• Log P: 3.2542882
• Molar Refractivity: 102.446 cm^3
• Polarizability: 38.34463 Å^3
• Polar Surface Area: 36.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.03
• LOG S: -3.7
• Polar Surface Area: 36.69 Å^2
• Rotatable Bonds: 6