3-(furan-2-yl)-1-{3-[1-(2-methylpropyl)piperidin-4-yl]pyrrolidin-1-yl}propan-1-one

• ChemBase ID: 342672
• Molecular Formular: C20H32N2O2
• Molecular Mass: 332.48028
• Monoisotopic Mass: 332.24637827
• SMILES: N1(C(=O)CCc2occc2)CC(C2CCN(CC2)CC(C)C)CC1
• Canonical SMILES: CC(CN1CCC(CC1)C1CCN(C1)C(=O)CCc1ccco1)C
• InChI: InChI=1S/C20H32N2O2/c1-16(2)14-21-10-7-17(8-11-21)18-9-12-22(15-18)20(23)6-5-19-4-3-13-24-19/h3-4,13,16-18H,5-12,14-15H2,1-2H3
• InChIKey: IEKCKJPNFGQWNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(furan-2-yl)-1-{3-[1-(2-methylpropyl)piperidin-4-yl]pyrrolidin-1-yl}propan-1-one
• IUPAC Traditional name: 3-(furan-2-yl)-1-{3-[1-(2-methylpropyl)piperidin-4-yl]pyrrolidin-1-yl}propan-1-one
• Synonyms: 4-{1-[3-(2-furyl)propanoyl]-3-pyrrolidinyl}-1-isobutylpiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.8750933
• LogD (pH = 7.4): -0.013982016
• Log P: 2.5900764
• Molar Refractivity: 97.5584 cm^3
• Polarizability: 37.93286 Å^3
• Polar Surface Area: 36.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.73
• LOG S: -3.24
• Polar Surface Area: 36.69 Å^2
• Rotatable Bonds: 5