4,4-difluoro-1-[4-(piperidin-3-yl)benzoyl]piperidine

• ChemBase ID: 856056
• Molecular Formular: C17H22F2N2O
• Molecular Mass: 308.3661864
• Monoisotopic Mass: 308.17001977
• SMILES: C(=O)(N1CCC(CC1)(F)F)c1ccc(cc1)C1CNCCC1
• Canonical SMILES: O=C(c1ccc(cc1)C1CCCNC1)N1CCC(CC1)(F)F
• InChI: InChI=1S/C17H22F2N2O/c18-17(19)7-10-21(11-8-17)16(22)14-5-3-13(4-6-14)15-2-1-9-20-12-15/h3-6,15,20H,1-2,7-12H2
• InChIKey: XWWZWRLKMMMZDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4-difluoro-1-[4-(piperidin-3-yl)benzoyl]piperidine
• IUPAC Traditional name: 4,4-difluoro-1-[4-(piperidin-3-yl)benzoyl]piperidine
• Synonyms: 4,4-difluoro-1-(4-piperidin-3-ylbenzoyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.6943429
• LogD (pH = 7.4): 0.017844237
• Log P: 2.5239809
• Molar Refractivity: 81.8764 cm^3
• Polarizability: 30.992096 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.21
• LOG S: -2.48
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2