ethyl 3-[(2,4-difluorophenyl)methyl]-1-(isoquinoline-3-carbonyl)piperidine-3-carboxylate

• ChemBase ID: 333592
• Molecular Formular: C25H24F2N2O3
• Molecular Mass: 438.4664664
• Monoisotopic Mass: 438.17549908
• SMILES: C1(CN(C(=O)c2ncc3c(c2)cccc3)CCC1)(C(=O)OCC)Cc1c(cc(cc1)F)F
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1ncc2c(c1)cccc2)Cc1ccc(cc1F)F
• InChI: InChI=1S/C25H24F2N2O3/c1-2-32-24(31)25(14-18-8-9-20(26)13-21(18)27)10-5-11-29(16-25)23(30)22-12-17-6-3-4-7-19(17)15-28-22/h3-4,6-9,12-13,15H,2,5,10-11,14,16H2,1H3
• InChIKey: CBRSMAQGKDYFJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-[(2,4-difluorophenyl)methyl]-1-(isoquinoline-3-carbonyl)piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 3-[(2,4-difluorophenyl)methyl]-1-(isoquinoline-3-carbonyl)piperidine-3-carboxylate
• Synonyms: ethyl 3-(2,4-difluorobenzyl)-1-(3-isoquinolinylcarbonyl)-3-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.580384
• LogD (pH = 7.4): 4.580404
• Log P: 4.580404
• Molar Refractivity: 116.2265 cm^3
• Polarizability: 45.30256 Å^3
• Polar Surface Area: 59.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.62
• LOG S: -4.96
• Polar Surface Area: 59.5 Å^2
• Rotatable Bonds: 4