N-(2,2-difluoroethyl)-1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase ID: 649639
• Molecular Formular: C22H31F2N3O
• Molecular Mass: 391.4978464
• Monoisotopic Mass: 391.24351907
• SMILES: N1(CC(C(=O)NCC(F)F)CCC1)C1CCN(C2Cc3c(C2)cccc3)CC1
• Canonical SMILES: FC(CNC(=O)C1CCCN(C1)C1CCN(CC1)C1Cc2c(C1)cccc2)F
• InChI: InChI=1S/C22H31F2N3O/c23-21(24)14-25-22(28)18-6-3-9-27(15-18)19-7-10-26(11-8-19)20-12-16-4-1-2-5-17(16)13-20/h1-2,4-5,18-21H,3,6-15H2,(H,25,28)
• InChIKey: JXXIFXLNFZMQNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,2-difluoroethyl)-1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC Traditional name: N-(2,2-difluoroethyl)-1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]piperidine-3-carboxamide
• Synonyms: N-(2,2-difluoroethyl)-1'-(2,3-dihydro-1H-inden-2-yl)-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.963821
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.1739802
• LogD (pH = 7.4): -0.73320836
• Log P: 2.3291147
• Molar Refractivity: 107.2938 cm^3
• Polarizability: 41.106693 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.99
• LOG S: -4.61
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 5