3-[1-(1-benzofuran-2-ylmethyl)piperidin-3-yl]-N-[(3,4-difluorophenyl)methyl]propanamide

• ChemBase ID: 860989
• Molecular Formular: C24H26F2N2O2
• Molecular Mass: 412.4722464
• Monoisotopic Mass: 412.19623452
• SMILES: c1(oc2c(c1)cccc2)CN1CC(CCC(=O)NCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: O=C(NCc1ccc(c(c1)F)F)CCC1CCCN(C1)Cc1cc2c(o1)cccc2
• InChI: InChI=1S/C24H26F2N2O2/c25-21-9-7-18(12-22(21)26)14-27-24(29)10-8-17-4-3-11-28(15-17)16-20-13-19-5-1-2-6-23(19)30-20/h1-2,5-7,9,12-13,17H,3-4,8,10-11,14-16H2,(H,27,29)
• InChIKey: QKKBQECJDMWKCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(1-benzofuran-2-ylmethyl)piperidin-3-yl]-N-[(3,4-difluorophenyl)methyl]propanamide
• IUPAC Traditional name: 3-[1-(1-benzofuran-2-ylmethyl)piperidin-3-yl]-N-[(3,4-difluorophenyl)methyl]propanamide
• Synonyms: 3-[1-(1-benzofuran-2-ylmethyl)-3-piperidinyl]-N-(3,4-difluorobenzyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.234509
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0213466
• LogD (pH = 7.4): 2.6304815
• Log P: 4.2046123
• Molar Refractivity: 112.5646 cm^3
• Polarizability: 44.015068 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: 4.72
• LOG S: -5.24
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 7