1-{1-[(5-ethylfuran-2-yl)methyl]pyrrolidin-3-yl}piperidine

• ChemBase ID: 446887
• Molecular Formular: C16H26N2O
• Molecular Mass: 262.39044
• Monoisotopic Mass: 262.20451346
• SMILES: N1(CC(N2CCCCC2)CC1)Cc1oc(cc1)CC
• Canonical SMILES: CCc1ccc(o1)CN1CCC(C1)N1CCCCC1
• InChI: InChI=1S/C16H26N2O/c1-2-15-6-7-16(19-15)13-17-11-8-14(12-17)18-9-4-3-5-10-18/h6-7,14H,2-5,8-13H2,1H3
• InChIKey: AIWHADLKZLFXRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[(5-ethylfuran-2-yl)methyl]pyrrolidin-3-yl}piperidine
• IUPAC Traditional name: 1-{1-[(5-ethylfuran-2-yl)methyl]pyrrolidin-3-yl}piperidine
• Synonyms: 1-{1-[(5-ethyl-2-furyl)methyl]pyrrolidin-3-yl}piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.9647905
• LogD (pH = 7.4): 0.55662733
• Log P: 2.5141854
• Molar Refractivity: 79.393 cm^3
• Polarizability: 30.814342 Å^3
• Polar Surface Area: 19.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.46
• LOG S: -2.21
• Polar Surface Area: 19.62 Å^2
• Rotatable Bonds: 4