ethyl 4-[(3-fluorophenyl)methyl]-1-[(6-methylpyridin-2-yl)methyl]piperidine-4-carboxylate

• ChemBase ID: 701230
• Molecular Formular: C22H27FN2O2
• Molecular Mass: 370.4603832
• Monoisotopic Mass: 370.20565633
• SMILES: C1(C(=O)OCC)(Cc2cc(F)ccc2)CCN(Cc2nc(ccc2)C)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1cccc(n1)C)Cc1cccc(c1)F
• InChI: InChI=1S/C22H27FN2O2/c1-3-27-21(26)22(15-18-7-5-8-19(23)14-18)10-12-25(13-11-22)16-20-9-4-6-17(2)24-20/h4-9,14H,3,10-13,15-16H2,1-2H3
• InChIKey: FYPJYKPYKXHLJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[(3-fluorophenyl)methyl]-1-[(6-methylpyridin-2-yl)methyl]piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 4-[(3-fluorophenyl)methyl]-1-[(6-methylpyridin-2-yl)methyl]piperidine-4-carboxylate
• Synonyms: ethyl 4-(3-fluorobenzyl)-1-[(6-methyl-2-pyridinyl)methyl]-4-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1278484
• LogD (pH = 7.4): 3.5757284
• Log P: 3.7627137
• Molar Refractivity: 103.8261 cm^3
• Polarizability: 40.41351 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: 3.79
• LOG S: -4.08
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 5