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

• ChemBase ID: 613158
• Molecular Formular: C25H35FN2O2
• Molecular Mass: 414.5560032
• Monoisotopic Mass: 414.26825659
• SMILES: c1(C(=O)N(C(Cc2c(F)cccc2)C2CCN(CC2)CC(CC)C)C)c(occ1)C
• Canonical SMILES: CCC(CN1CCC(CC1)C(N(C(=O)c1ccoc1C)C)Cc1ccccc1F)C
• InChI: InChI=1S/C25H35FN2O2/c1-5-18(2)17-28-13-10-20(11-14-28)24(16-21-8-6-7-9-23(21)26)27(4)25(29)22-12-15-30-19(22)3/h6-9,12,15,18,20,24H,5,10-11,13-14,16-17H2,1-4H3
• InChIKey: ZWSBKYGKAUFPBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5604959
• LogD (pH = 7.4): 2.598763
• Log P: 5.0029273
• Molar Refractivity: 120.4614 cm^3
• Polarizability: 45.775875 Å^3
• Polar Surface Area: 36.69 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.96
• LOG S: -4.25
• Polar Surface Area: 36.69 Å^2
• Rotatable Bonds: 7