1-(1-cyclopropyl-1H-pyrrole-2-carbonyl)-4,4-difluoropiperidine

• ChemBase ID: 436855
• Molecular Formular: C13H16F2N2O
• Molecular Mass: 254.2757464
• Monoisotopic Mass: 254.12306958
• SMILES: c1(n(C2CC2)ccc1)C(=O)N1CCC(CC1)(F)F
• Canonical SMILES: O=C(c1cccn1C1CC1)N1CCC(CC1)(F)F
• InChI: InChI=1S/C13H16F2N2O/c14-13(15)5-8-16(9-6-13)12(18)11-2-1-7-17(11)10-3-4-10/h1-2,7,10H,3-6,8-9H2
• InChIKey: DXESZVZQLWNZCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-cyclopropyl-1H-pyrrole-2-carbonyl)-4,4-difluoropiperidine
• IUPAC Traditional name: 1-(1-cyclopropylpyrrole-2-carbonyl)-4,4-difluoropiperidine
• Synonyms: 1-[(1-cyclopropyl-1H-pyrrol-2-yl)carbonyl]-4,4-difluoropiperidine

CALCULATED PROPERTIES

JChem

• Polarizability: 23.592533 Å^3
• Polar Surface Area: 25.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.030088
• LogD (pH = 7.4): 2.0300882
• Log P: 2.0300882
• Molar Refractivity: 63.2766 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 25.24 Å^2
• Rotatable Bonds: 2
• H Acceptors: 1
• H Donor: 0
• Log P: -0.24
• LOG S: -2.16