ethyl 1-(2,6-dimethoxypyridine-3-carbonyl)-3-[(2-fluorophenyl)methyl]piperidine-3-carboxylate

• ChemBase ID: 503698
• Molecular Formular: C23H27FN2O5
• Molecular Mass: 430.4692832
• Monoisotopic Mass: 430.19040019
• SMILES: C1(CN(C(=O)c2c(nc(cc2)OC)OC)CCC1)(C(=O)OCC)Cc1c(F)cccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1ccc(nc1OC)OC)Cc1ccccc1F
• InChI: InChI=1S/C23H27FN2O5/c1-4-31-22(28)23(14-16-8-5-6-9-18(16)24)12-7-13-26(15-23)21(27)17-10-11-19(29-2)25-20(17)30-3/h5-6,8-11H,4,7,12-15H2,1-3H3
• InChIKey: CGLZPUIGUAHBDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(2,6-dimethoxypyridine-3-carbonyl)-3-[(2-fluorophenyl)methyl]piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 1-(2,6-dimethoxypyridine-3-carbonyl)-3-[(2-fluorophenyl)methyl]piperidine-3-carboxylate
• Synonyms: ethyl 1-[(2,6-dimethoxy-3-pyridinyl)carbonyl]-3-(2-fluorobenzyl)-3-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.9359443
• LogD (pH = 7.4): 3.9359472
• Log P: 3.9359474
• Molar Refractivity: 113.4853 cm^3
• Polarizability: 43.24418 Å^3
• Polar Surface Area: 77.96 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.44
• LOG S: -4.11
• Polar Surface Area: 77.96 Å^2
• Rotatable Bonds: 4