1-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]piperidine

• ChemBase ID: 542883
• Molecular Formular: C24H30N2O4
• Molecular Mass: 410.506
• Monoisotopic Mass: 410.22055745
• SMILES: c1(C(=O)N2CCCC2)c(cc(cc1)OC)OC1CCN(CC1)C/C=C/c1occc1
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)C/C=C/c1ccco1)C(=O)N1CCCC1
• InChI: InChI=1S/C24H30N2O4/c1-28-21-8-9-22(24(27)26-13-2-3-14-26)23(18-21)30-20-10-15-25(16-11-20)12-4-6-19-7-5-17-29-19/h4-9,17-18,20H,2-3,10-16H2,1H3/b6-4+
• InChIKey: KTRHNVFYGVBSGL-GQCTYLIASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]piperidine
• IUPAC Traditional name: 1-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]piperidine
• Synonyms: 1-[(2E)-3-(2-furyl)-2-propen-1-yl]-4-[5-methoxy-2-(1-pyrrolidinylcarbonyl)phenoxy]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.87438005
• LogD (pH = 7.4): 2.4748836
• Log P: 2.7831347
• Molar Refractivity: 118.1704 cm^3
• Polarizability: 44.81753 Å^3
• Polar Surface Area: 55.15 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: 2.92
• LOG S: -4.11
• Polar Surface Area: 55.15 Å^2
• Rotatable Bonds: 6