3-(furan-2-yl)-1-{4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]piperidin-1-yl}propan-1-one

• ChemBase ID: 577161
• Molecular Formular: C24H30N2O5
• Molecular Mass: 426.5054
• Monoisotopic Mass: 426.21547207
• SMILES: c1(C(=O)N2CCCC2)c(cc(cc1)OC)OC1CCN(C(=O)CCc2occc2)CC1
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)C(=O)CCc1ccco1)C(=O)N1CCCC1
• InChI: InChI=1S/C24H30N2O5/c1-29-20-6-8-21(24(28)26-12-2-3-13-26)22(17-20)31-19-10-14-25(15-11-19)23(27)9-7-18-5-4-16-30-18/h4-6,8,16-17,19H,2-3,7,9-15H2,1H3
• InChIKey: WMVQDQYIPHDHNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(furan-2-yl)-1-{4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]piperidin-1-yl}propan-1-one
• IUPAC Traditional name: 3-(furan-2-yl)-1-{4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]piperidin-1-yl}propan-1-one
• Synonyms: 1-[3-(2-furyl)propanoyl]-4-[5-methoxy-2-(1-pyrrolidinylcarbonyl)phenoxy]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7986411
• LogD (pH = 7.4): 1.7986413
• Log P: 1.7986413
• Molar Refractivity: 116.9873 cm^3
• Polarizability: 44.69295 Å^3
• Polar Surface Area: 72.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.42
• LOG S: -3.94
• Polar Surface Area: 72.22 Å^2
• Rotatable Bonds: 6