1-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-4-yl]-3-(pyrrolidine-1-carbonyl)piperidine

• ChemBase ID: 512423
• Molecular Formular: C22H33N3O3
• Molecular Mass: 387.51572
• Monoisotopic Mass: 387.25219193
• SMILES: c1(C(=O)N2CCC(N3CC(C(=O)N4CCCC4)CCC3)CC2)c(oc(c1)C)C
• Canonical SMILES: O=C(N1CCCC1)C1CCCN(C1)C1CCN(CC1)C(=O)c1cc(oc1C)C
• InChI: InChI=1S/C22H33N3O3/c1-16-14-20(17(2)28-16)22(27)24-12-7-19(8-13-24)25-11-5-6-18(15-25)21(26)23-9-3-4-10-23/h14,18-19H,3-13,15H2,1-2H3
• InChIKey: KEQOEOMSROQNMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-4-yl]-3-(pyrrolidine-1-carbonyl)piperidine
• IUPAC Traditional name: 1-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-4-yl]-3-(pyrrolidine-1-carbonyl)piperidine
• Synonyms: 1'-(2,5-dimethyl-3-furoyl)-3-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.2552764
• LogD (pH = 7.4): -0.92145854
• Log P: 1.1126376
• Molar Refractivity: 110.5782 cm^3
• Polarizability: 41.74739 Å^3
• Polar Surface Area: 57.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.24
• LOG S: -3.94
• Polar Surface Area: 57.0 Å^2
• Rotatable Bonds: 3