ethyl 4-{1-[(2-fluoro-4-methoxyphenyl)methyl]piperidin-3-yl}piperazine-1-carboxylate

• ChemBase ID: 563780
• Molecular Formular: C20H30FN3O3
• Molecular Mass: 379.4689032
• Monoisotopic Mass: 379.22712006
• SMILES: N1(C(=O)OCC)CCN(C2CN(Cc3c(cc(cc3)OC)F)CCC2)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCCN(C1)Cc1ccc(cc1F)OC
• InChI: InChI=1S/C20H30FN3O3/c1-3-27-20(25)24-11-9-23(10-12-24)17-5-4-8-22(15-17)14-16-6-7-18(26-2)13-19(16)21/h6-7,13,17H,3-5,8-12,14-15H2,1-2H3
• InChIKey: SZUWSVVAZOUXOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-{1-[(2-fluoro-4-methoxyphenyl)methyl]piperidin-3-yl}piperazine-1-carboxylate
• IUPAC Traditional name: ethyl 4-{1-[(2-fluoro-4-methoxyphenyl)methyl]piperidin-3-yl}piperazine-1-carboxylate
• Synonyms: ethyl 4-[1-(2-fluoro-4-methoxybenzyl)-3-piperidinyl]-1-piperazinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.105785936
• LogD (pH = 7.4): 1.6769894
• Log P: 2.4339952
• Molar Refractivity: 103.2041 cm^3
• Polarizability: 39.95707 Å^3
• Polar Surface Area: 45.25 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: 3.92
• LOG S: -2.36
• Polar Surface Area: 45.25 Å^2
• Rotatable Bonds: 3