ethyl 3-[(4-fluorophenyl)methyl]-1-(isoquinoline-3-carbonyl)piperidine-3-carboxylate

• ChemBase ID: 694821
• Molecular Formular: C25H25FN2O3
• Molecular Mass: 420.4760032
• Monoisotopic Mass: 420.18492089
• SMILES: C1(CN(C(=O)c2ncc3c(c2)cccc3)CCC1)(C(=O)OCC)Cc1ccc(F)cc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1ncc2c(c1)cccc2)Cc1ccc(cc1)F
• InChI: InChI=1S/C25H25FN2O3/c1-2-31-24(30)25(15-18-8-10-21(26)11-9-18)12-5-13-28(17-25)23(29)22-14-19-6-3-4-7-20(19)16-27-22/h3-4,6-11,14,16H,2,5,12-13,15,17H2,1H3
• InChIKey: RQSSVGRRQHYRQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-[(4-fluorophenyl)methyl]-1-(isoquinoline-3-carbonyl)piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 3-[(4-fluorophenyl)methyl]-1-(isoquinoline-3-carbonyl)piperidine-3-carboxylate
• Synonyms: ethyl 3-(4-fluorobenzyl)-1-(3-isoquinolinylcarbonyl)-3-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.4376817
• LogD (pH = 7.4): 4.4377017
• Log P: 4.4377017
• Molar Refractivity: 116.0101 cm^3
• Polarizability: 45.627502 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: 4.47
• LOG S: -4.72
• Polar Surface Area: 59.5 Å^2
• Rotatable Bonds: 4