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

• ChemBase ID: 584256
• Molecular Formular: C27H34N2O4
• Molecular Mass: 450.56986
• Monoisotopic Mass: 450.25185758
• SMILES: c1(C(=O)N2CCCC2)c(cc(cc1)OC)OC1CCN(CC1)C/C=C/c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)C/C=C/c1ccc(cc1)OC)C(=O)N1CCCC1
• InChI: InChI=1S/C27H34N2O4/c1-31-22-9-7-21(8-10-22)6-5-15-28-18-13-23(14-19-28)33-26-20-24(32-2)11-12-25(26)27(30)29-16-3-4-17-29/h5-12,20,23H,3-4,13-19H2,1-2H3/b6-5+
• InChIKey: UNOIZLFDNXUAGB-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.1862242
• LogD (pH = 7.4): 2.937765
• Log P: 3.5652168
• Molar Refractivity: 132.2427 cm^3
• Polarizability: 50.465965 Å^3
• Polar Surface Area: 51.24 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.84
• LOG S: -4.6
• Polar Surface Area: 51.24 Å^2
• Rotatable Bonds: 6