N-cyclopropyl-3-{1-[3-(3,4-difluorophenyl)propanoyl]piperidin-3-yl}propanamide

• ChemBase ID: 653325
• Molecular Formular: C20H26F2N2O2
• Molecular Mass: 364.4294464
• Monoisotopic Mass: 364.19623452
• SMILES: N1(C(=O)CCc2cc(c(cc2)F)F)CC(CCC(=O)NC2CC2)CCC1
• Canonical SMILES: O=C(NC1CC1)CCC1CCCN(C1)C(=O)CCc1ccc(c(c1)F)F
• InChI: InChI=1S/C20H26F2N2O2/c21-17-8-3-14(12-18(17)22)5-10-20(26)24-11-1-2-15(13-24)4-9-19(25)23-16-6-7-16/h3,8,12,15-16H,1-2,4-7,9-11,13H2,(H,23,25)
• InChIKey: MTVXEZDMKSQEQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-3-{1-[3-(3,4-difluorophenyl)propanoyl]piperidin-3-yl}propanamide
• IUPAC Traditional name: N-cyclopropyl-3-{1-[3-(3,4-difluorophenyl)propanoyl]piperidin-3-yl}propanamide
• Synonyms: N-cyclopropyl-3-{1-[3-(3,4-difluorophenyl)propanoyl]-3-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.796662
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6479082
• LogD (pH = 7.4): 2.6479087
• Log P: 2.6479087
• Molar Refractivity: 95.4261 cm^3
• Polarizability: 36.449886 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.4
• LOG S: -4.89
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 7