methyl 1-(2-{tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}acetyl)piperidine-4-carboxylate

• ChemBase ID: 587776
• Molecular Formular: C24H27NO3
• Molecular Mass: 377.47608
• Monoisotopic Mass: 377.19909373
• SMILES: C1(CC(=O)N2CCC(C(=O)OC)CC2)c2c(CCc3c1cccc3)cccc2
• Canonical SMILES: COC(=O)C1CCN(CC1)C(=O)CC1c2ccccc2CCc2c1cccc2
• InChI: InChI=1S/C24H27NO3/c1-28-24(27)19-12-14-25(15-13-19)23(26)16-22-20-8-4-2-6-17(20)10-11-18-7-3-5-9-21(18)22/h2-9,19,22H,10-16H2,1H3
• InChIKey: YVYBDJXQDCTENF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-(2-{tricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}acetyl)piperidine-4-carboxylate
• IUPAC Traditional name: methyl 1-(2-{tricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}acetyl)piperidine-4-carboxylate
• Synonyms: methyl 1-(10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-ylacetyl)-4-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8989167
• LogD (pH = 7.4): 3.898917
• Log P: 3.898917
• Molar Refractivity: 109.657 cm^3
• Polarizability: 42.378384 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.07
• LOG S: -5.62
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 3