1-(carbamoylmethyl)-N-[1-(2,5-difluorophenyl)cyclopropyl]piperidine-3-carboxamide

• ChemBase ID: 845063
• Molecular Formular: C17H21F2N3O2
• Molecular Mass: 337.3643464
• Monoisotopic Mass: 337.16018337
• SMILES: C1(c2c(ccc(c2)F)F)(NC(=O)C2CN(CC(=O)N)CCC2)CC1
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)NC1(CC1)c1cc(F)ccc1F
• InChI: InChI=1S/C17H21F2N3O2/c18-12-3-4-14(19)13(8-12)17(5-6-17)21-16(24)11-2-1-7-22(9-11)10-15(20)23/h3-4,8,11H,1-2,5-7,9-10H2,(H2,20,23)(H,21,24)
• InChIKey: DSBYODLAMXXHJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(carbamoylmethyl)-N-[1-(2,5-difluorophenyl)cyclopropyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-(carbamoylmethyl)-N-[1-(2,5-difluorophenyl)cyclopropyl]piperidine-3-carboxamide
• Synonyms: 1-(2-amino-2-oxoethyl)-N-[1-(2,5-difluorophenyl)cyclopropyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.3204155
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.9451545
• LogD (pH = 7.4): 0.62717575
• Log P: 0.906172
• Molar Refractivity: 84.9879 cm^3
• Polarizability: 32.497406 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.43
• LOG S: -2.88
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 5