1-[1-(2,2-difluoroethyl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide

• ChemBase ID: 671932
• Molecular Formular: C19H28F2N4O
• Molecular Mass: 366.4486264
• Monoisotopic Mass: 366.22311798
• SMILES: N1(CC(C(=O)NCc2ncccc2)CCC1)C1CCN(CC(F)F)CC1
• Canonical SMILES: FC(CN1CCC(CC1)N1CCCC(C1)C(=O)NCc1ccccn1)F
• InChI: InChI=1S/C19H28F2N4O/c20-18(21)14-24-10-6-17(7-11-24)25-9-3-4-15(13-25)19(26)23-12-16-5-1-2-8-22-16/h1-2,5,8,15,17-18H,3-4,6-7,9-14H2,(H,23,26)
• InChIKey: TZHFRHRQPHNXLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.863422
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.5842772
• LogD (pH = 7.4): -1.7096256
• Log P: 0.91733545
• Molar Refractivity: 96.8799 cm^3
• Polarizability: 37.43667 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.02
• LOG S: -1.44
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 6