3-{1-[3-(5-methylfuran-2-yl)butyl]piperidin-4-yl}-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase ID: 600410
• Molecular Formular: C21H34N2O2
• Molecular Mass: 346.50686
• Monoisotopic Mass: 346.26202834
• SMILES: c1(oc(cc1)C)C(CCN1CCC(CCC(=O)N2CCCC2)CC1)C
• Canonical SMILES: O=C(N1CCCC1)CCC1CCN(CC1)CCC(c1ccc(o1)C)C
• InChI: InChI=1S/C21H34N2O2/c1-17(20-7-5-18(2)25-20)9-14-22-15-10-19(11-16-22)6-8-21(24)23-12-3-4-13-23/h5,7,17,19H,3-4,6,8-16H2,1-2H3
• InChIKey: WNDQVFTVDXFVCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[3-(5-methylfuran-2-yl)butyl]piperidin-4-yl}-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC Traditional name: 3-{1-[3-(5-methylfuran-2-yl)butyl]piperidin-4-yl}-1-(pyrrolidin-1-yl)propan-1-one
• Synonyms: 1-[3-(5-methyl-2-furyl)butyl]-4-[3-oxo-3-(1-pyrrolidinyl)propyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.50217915
• LogD (pH = 7.4): 0.82233924
• Log P: 2.8692336
• Molar Refractivity: 102.8375 cm^3
• Polarizability: 39.62267 Å^3
• Polar Surface Area: 36.69 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.18
• LOG S: -4.02
• Polar Surface Area: 36.69 Å^2
• Rotatable Bonds: 7