ethyl 3-[(2-fluorophenyl)methyl]-1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)piperidine-3-carboxylate

• ChemBase ID: 790539
• Molecular Formular: C21H26FNO5
• Molecular Mass: 391.4332432
• Monoisotopic Mass: 391.17950116
• SMILES: C1(=C(OCCO1)C)C(=O)N1CC(C(=O)OCC)(Cc2c(F)cccc2)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)C1=C(C)OCCO1)Cc1ccccc1F
• InChI: InChI=1S/C21H26FNO5/c1-3-26-20(25)21(13-16-7-4-5-8-17(16)22)9-6-10-23(14-21)19(24)18-15(2)27-11-12-28-18/h4-5,7-8H,3,6,9-14H2,1-2H3
• InChIKey: MGBLMVKDSBOCBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-[(2-fluorophenyl)methyl]-1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 3-[(2-fluorophenyl)methyl]-1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)piperidine-3-carboxylate
• Synonyms: ethyl 3-(2-fluorobenzyl)-1-[(3-methyl-5,6-dihydro-1,4-dioxin-2-yl)carbonyl]-3-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1995642
• LogD (pH = 7.4): 2.199565
• Log P: 2.199565
• Molar Refractivity: 103.3636 cm^3
• Polarizability: 39.338844 Å^3
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.23
• LOG S: -3.47
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 4