ethyl 4-[(3-fluorophenyl)methyl]-1-(pyridin-2-ylmethyl)piperidine-4-carboxylate

• ChemBase ID: 464053
• Molecular Formular: C21H25FN2O2
• Molecular Mass: 356.4338032
• Monoisotopic Mass: 356.19000627
• SMILES: C1(C(=O)OCC)(Cc2cc(F)ccc2)CCN(Cc2ncccc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1ccccn1)Cc1cccc(c1)F
• InChI: InChI=1S/C21H25FN2O2/c1-2-26-20(25)21(15-17-6-5-7-18(22)14-17)9-12-24(13-10-21)16-19-8-3-4-11-23-19/h3-8,11,14H,2,9-10,12-13,15-16H2,1H3
• InChIKey: FFIVTBIQRPGRDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[(3-fluorophenyl)methyl]-1-(pyridin-2-ylmethyl)piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 4-[(3-fluorophenyl)methyl]-1-(pyridin-2-ylmethyl)piperidine-4-carboxylate
• Synonyms: ethyl 4-(3-fluorobenzyl)-1-(2-pyridinylmethyl)-4-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.110535
• LogD (pH = 7.4): 3.4822273
• Log P: 3.6313436
• Molar Refractivity: 99.2346 cm^3
• Polarizability: 38.64923 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.29
• LOG S: -3.71
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 5