1-[3-(difluoromethoxy)benzoyl]-4-[1-(pyrrolidin-1-yl)ethyl]piperidine

• ChemBase ID: 849156
• Molecular Formular: C19H26F2N2O2
• Molecular Mass: 352.4187464
• Monoisotopic Mass: 352.19623452
• SMILES: C(=O)(N1CCC(C(N2CCCC2)C)CC1)c1cc(OC(F)F)ccc1
• Canonical SMILES: FC(Oc1cccc(c1)C(=O)N1CCC(CC1)C(N1CCCC1)C)F
• InChI: InChI=1S/C19H26F2N2O2/c1-14(22-9-2-3-10-22)15-7-11-23(12-8-15)18(24)16-5-4-6-17(13-16)25-19(20)21/h4-6,13-15,19H,2-3,7-12H2,1H3
• InChIKey: HKZYMLTYJLXCAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(difluoromethoxy)benzoyl]-4-[1-(pyrrolidin-1-yl)ethyl]piperidine
• IUPAC Traditional name: 1-[3-(difluoromethoxy)benzoyl]-4-[1-(pyrrolidin-1-yl)ethyl]piperidine
• Synonyms: 1-[3-(difluoromethoxy)benzoyl]-4-[1-(1-pyrrolidinyl)ethyl]piperidine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 0
• Log P: 2.83
• LOG S: -4.19

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.137599
• LogD (pH = 7.4): 0.39793074
• Log P: 3.3501046
• Molar Refractivity: 93.6308 cm^3
• Polarizability: 35.446632 Å^3
• Polar Surface Area: 32.78 Å^2