ethyl 1-[(8-methoxy-2H-chromen-3-yl)methyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate

• ChemBase ID: 687674
• Molecular Formular: C27H33NO5
• Molecular Mass: 451.55462
• Monoisotopic Mass: 451.23587316
• SMILES: O1c2c(C=C(CN3CCC(C(=O)OCC)(CC3)CCOc3ccccc3)C1)cccc2OC
• Canonical SMILES: CCOC(=O)C1(CCOc2ccccc2)CCN(CC1)CC1=Cc2c(OC1)c(OC)ccc2
• InChI: InChI=1S/C27H33NO5/c1-3-31-26(29)27(14-17-32-23-9-5-4-6-10-23)12-15-28(16-13-27)19-21-18-22-8-7-11-24(30-2)25(22)33-20-21/h4-11,18H,3,12-17,19-20H2,1-2H3
• InChIKey: GHMHVNDMUJVITG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-[(8-methoxy-2H-chromen-3-yl)methyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 1-[(8-methoxy-2H-chromen-3-yl)methyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate
• Synonyms: ethyl 1-[(8-methoxy-2H-chromen-3-yl)methyl]-4-(2-phenoxyethyl)-4-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.0155053
• LogD (pH = 7.4): 3.7108247
• Log P: 4.1642513
• Molar Refractivity: 128.8313 cm^3
• Polarizability: 50.24317 Å^3
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.78
• LOG S: -4.4
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 7