1-[3-(2-ethoxyethoxy)benzoyl]-4-(pyrrolidine-1-carbonyl)piperidine

• ChemBase ID: 567330
• Molecular Formular: C21H30N2O4
• Molecular Mass: 374.4739
• Monoisotopic Mass: 374.22055745
• SMILES: C(=O)(N1CCC(C(=O)N2CCCC2)CC1)c1cc(OCCOCC)ccc1
• Canonical SMILES: CCOCCOc1cccc(c1)C(=O)N1CCC(CC1)C(=O)N1CCCC1
• InChI: InChI=1S/C21H30N2O4/c1-2-26-14-15-27-19-7-5-6-18(16-19)21(25)23-12-8-17(9-13-23)20(24)22-10-3-4-11-22/h5-7,16-17H,2-4,8-15H2,1H3
• InChIKey: QVTLODCSZUZZOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(2-ethoxyethoxy)benzoyl]-4-(pyrrolidine-1-carbonyl)piperidine
• IUPAC Traditional name: 1-[3-(2-ethoxyethoxy)benzoyl]-4-(pyrrolidine-1-carbonyl)piperidine
• Synonyms: 1-[3-(2-ethoxyethoxy)benzoyl]-4-(1-pyrrolidinylcarbonyl)piperidine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 0
• Log P: 1.64
• LOG S: -3.33

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5427165
• LogD (pH = 7.4): 1.5427171
• Log P: 1.5427171
• Molar Refractivity: 104.7236 cm^3
• Polarizability: 40.07644 Å^3
• Polar Surface Area: 59.08 Å^2