ethyl 1-{1-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperidin-4-yl}piperidine-3-carboxylate

• ChemBase ID: 568853
• Molecular Formular: C22H28FN5O2
• Molecular Mass: 413.4884232
• Monoisotopic Mass: 413.22270338
• SMILES: c1(nc(c2ccc(cc2)F)cnn1)N1CCC(N2CC(C(=O)OCC)CCC2)CC1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)C1CCN(CC1)c1nncc(n1)c1ccc(cc1)F
• InChI: InChI=1S/C22H28FN5O2/c1-2-30-21(29)17-4-3-11-28(15-17)19-9-12-27(13-10-19)22-25-20(14-24-26-22)16-5-7-18(23)8-6-16/h5-8,14,17,19H,2-4,9-13,15H2,1H3
• InChIKey: JTURFYKVZJKCMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-{1-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperidin-4-yl}piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 1-{1-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperidin-4-yl}piperidine-3-carboxylate
• Synonyms: ethyl 1'-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]-1,4'-bipiperidine-3-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.35337895
• LogD (pH = 7.4): 1.2861527
• Log P: 2.7910993
• Molar Refractivity: 115.1375 cm^3
• Polarizability: 44.179367 Å^3
• Polar Surface Area: 71.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.32
• LOG S: -4.81
• Polar Surface Area: 71.45 Å^2
• Rotatable Bonds: 4