1-(3-methoxypiperidin-1-yl)-2-{tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}ethan-1-one

• ChemBase ID: 326910
• Molecular Formular: C23H27NO2
• Molecular Mass: 349.46598
• Monoisotopic Mass: 349.20417911
• SMILES: C1(CC(=O)N2CC(OC)CCC2)c2c(CCc3c1cccc3)cccc2
• Canonical SMILES: COC1CCCN(C1)C(=O)CC1c2ccccc2CCc2c1cccc2
• InChI: InChI=1S/C23H27NO2/c1-26-19-9-6-14-24(16-19)23(25)15-22-20-10-4-2-7-17(20)12-13-18-8-3-5-11-21(18)22/h2-5,7-8,10-11,19,22H,6,9,12-16H2,1H3
• InChIKey: IOGOXKQEGOKHAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methoxypiperidin-1-yl)-2-{tricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}ethan-1-one
• IUPAC Traditional name: 1-(3-methoxypiperidin-1-yl)-2-{tricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}ethanone
• Synonyms: 1-(10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-ylacetyl)-3-methoxypiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.098501
• LogD (pH = 7.4): 4.098501
• Log P: 4.098501
• Molar Refractivity: 104.7607 cm^3
• Polarizability: 40.47807 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.95
• LOG S: -4.78
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 2