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

• ChemBase ID: 344929
• Molecular Formular: C24H32N2O2
• Molecular Mass: 380.52308
• Monoisotopic Mass: 380.24637827
• SMILES: N1(C(=O)CCc2occc2)CCC(C2CN(CC2)CCc2ccccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)C1CCN(C1)CCc1ccccc1)CCc1ccco1
• InChI: InChI=1S/C24H32N2O2/c27-24(9-8-23-7-4-18-28-23)26-16-12-21(13-17-26)22-11-15-25(19-22)14-10-20-5-2-1-3-6-20/h1-7,18,21-22H,8-17,19H2
• InChIKey: WWSCGXLRKNOJFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.11725445
• LogD (pH = 7.4): 0.6167691
• Log P: 3.3589075
• Molar Refractivity: 113.1818 cm^3
• Polarizability: 43.775444 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: 3.2
• LOG S: -4.24
• Polar Surface Area: 36.69 Å^2
• Rotatable Bonds: 7