ethyl 4-(2-methoxyethyl)-1-{8-oxatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylmethyl}piperidine-4-carboxylate

• ChemBase ID: 483371
• Molecular Formular: C24H29NO4
• Molecular Mass: 395.49136
• Monoisotopic Mass: 395.20965841
• SMILES: c12oc3c(c1cccc2CN1CCC(C(=O)OCC)(CC1)CCOC)cccc3
• Canonical SMILES: COCCC1(CCN(CC1)Cc1cccc2c1oc1c2cccc1)C(=O)OCC
• InChI: InChI=1S/C24H29NO4/c1-3-28-23(26)24(13-16-27-2)11-14-25(15-12-24)17-18-7-6-9-20-19-8-4-5-10-21(19)29-22(18)20/h4-10H,3,11-17H2,1-2H3
• InChIKey: BDAHMCSMFSRSNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(2-methoxyethyl)-1-{8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylmethyl}piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 4-(2-methoxyethyl)-1-{8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylmethyl}piperidine-4-carboxylate
• Synonyms: ethyl 1-(dibenzo[b,d]furan-4-ylmethyl)-4-(2-methoxyethyl)-4-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.6669209
• LogD (pH = 7.4): 2.253089
• Log P: 3.8754873
• Molar Refractivity: 113.451 cm^3
• Polarizability: 46.611168 Å^3
• Polar Surface Area: 51.91 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: 4.79
• LOG S: -3.77
• Polar Surface Area: 51.91 Å^2
• Rotatable Bonds: 5