3-{1-[(4,5-dimethylfuran-2-yl)methyl]piperidin-3-yl}-N-(2-fluorophenyl)propanamide

• ChemBase ID: 616118
• Molecular Formular: C21H27FN2O2
• Molecular Mass: 358.4496832
• Monoisotopic Mass: 358.20565633
• SMILES: c1(oc(c(c1)C)C)CN1CC(CCC(=O)Nc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(Nc1ccccc1F)CCC1CCCN(C1)Cc1oc(c(c1)C)C
• InChI: InChI=1S/C21H27FN2O2/c1-15-12-18(26-16(15)2)14-24-11-5-6-17(13-24)9-10-21(25)23-20-8-4-3-7-19(20)22/h3-4,7-8,12,17H,5-6,9-11,13-14H2,1-2H3,(H,23,25)
• InChIKey: MXBDKHAMTZSWSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(4,5-dimethylfuran-2-yl)methyl]piperidin-3-yl}-N-(2-fluorophenyl)propanamide
• IUPAC Traditional name: 3-{1-[(4,5-dimethylfuran-2-yl)methyl]piperidin-3-yl}-N-(2-fluorophenyl)propanamide
• Synonyms: 3-{1-[(4,5-dimethyl-2-furyl)methyl]-3-piperidinyl}-N-(2-fluorophenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.974641
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0245138
• LogD (pH = 7.4): 2.7301686
• Log P: 4.0491104
• Molar Refractivity: 103.1572 cm^3
• Polarizability: 38.53815 Å^3
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.08
• LOG S: -4.81
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 6