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

• ChemBase ID: 756547
• Molecular Formular: C20H23ClF2N2O2
• Molecular Mass: 396.8586264
• Monoisotopic Mass: 396.14161211
• SMILES: c1(oc(cc1)CN1CC(CCC(=O)NCc2cc(c(cc2)F)F)CCC1)Cl
• Canonical SMILES: O=C(NCc1ccc(c(c1)F)F)CCC1CCCN(C1)Cc1ccc(o1)Cl
• InChI: InChI=1S/C20H23ClF2N2O2/c21-19-7-5-16(27-19)13-25-9-1-2-14(12-25)4-8-20(26)24-11-15-3-6-17(22)18(23)10-15/h3,5-7,10,14H,1-2,4,8-9,11-13H2,(H,24,26)
• InChIKey: ATVJEHDOJMSLTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(5-chlorofuran-2-yl)methyl]piperidin-3-yl}-N-[(3,4-difluorophenyl)methyl]propanamide
• IUPAC Traditional name: 3-{1-[(5-chlorofuran-2-yl)methyl]piperidin-3-yl}-N-[(3,4-difluorophenyl)methyl]propanamide
• Synonyms: 3-{1-[(5-chloro-2-furyl)methyl]piperidin-3-yl}-N-(3,4-difluorobenzyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.645564
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3177425
• LogD (pH = 7.4): 3.024758
• Log P: 3.5047896
• Molar Refractivity: 101.0428 cm^3
• Polarizability: 38.56624 Å^3
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.32
• LOG S: -4.93
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 7