ethyl 3-{[3-(2-{[(3,4-difluorophenyl)methyl]carbamoyl}ethyl)piperidine-1-carbonyl]amino}propanoate

• ChemBase ID: 828777
• Molecular Formular: C21H29F2N3O4
• Molecular Mass: 425.4694664
• Monoisotopic Mass: 425.21261286
• SMILES: N1(C(=O)NCCC(=O)OCC)CC(CCC(=O)NCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: CCOC(=O)CCNC(=O)N1CCCC(C1)CCC(=O)NCc1ccc(c(c1)F)F
• InChI: InChI=1S/C21H29F2N3O4/c1-2-30-20(28)9-10-24-21(29)26-11-3-4-15(14-26)6-8-19(27)25-13-16-5-7-17(22)18(23)12-16/h5,7,12,15H,2-4,6,8-11,13-14H2,1H3,(H,24,29)(H,25,27)
• InChIKey: PSVWTZVDRCJPIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-{[3-(2-{[(3,4-difluorophenyl)methyl]carbamoyl}ethyl)piperidine-1-carbonyl]amino}propanoate
• IUPAC Traditional name: ethyl 3-[3-(2-{[(3,4-difluorophenyl)methyl]carbamoyl}ethyl)piperidine-1-carbonylamino]propanoate
• Synonyms: ethyl N-[(3-{3-[(3,4-difluorobenzyl)amino]-3-oxopropyl}-1-piperidinyl)carbonyl]-beta-alaninate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.181514
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7357371
• LogD (pH = 7.4): 1.7357373
• Log P: 1.7357373
• Molar Refractivity: 107.3797 cm^3
• Polarizability: 41.017433 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.73
• LOG S: -6.54
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 8