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

• ChemBase ID: 854791
• Molecular Formular: C26H32N2O3
• Molecular Mass: 420.54388
• Monoisotopic Mass: 420.24129289
• SMILES: c1(C(=O)N2CCCC2)c(cc(cc1)OC)OC1CCN(CC1)C/C=C/c1ccccc1
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)C/C=C/c1ccccc1)C(=O)N1CCCC1
• InChI: InChI=1S/C26H32N2O3/c1-30-23-11-12-24(26(29)28-16-5-6-17-28)25(20-23)31-22-13-18-27(19-14-22)15-7-10-21-8-3-2-4-9-21/h2-4,7-12,20,22H,5-6,13-19H2,1H3/b10-7+
• InChIKey: IYTOASQJVXKXHS-JXMROGBWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2816911
• LogD (pH = 7.4): 3.0426455
• Log P: 3.722888
• Molar Refractivity: 125.7795 cm^3
• Polarizability: 47.956547 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.75
• LOG S: -4.83
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 6