ethyl 3-({3-[2-(2,6-difluorophenyl)ethyl]piperidine-1-carbonyl}amino)propanoate

• ChemBase ID: 659211
• Molecular Formular: C19H26F2N2O3
• Molecular Mass: 368.4181464
• Monoisotopic Mass: 368.19114914
• SMILES: N1(C(=O)NCCC(=O)OCC)CC(CCc2c(F)cccc2F)CCC1
• Canonical SMILES: CCOC(=O)CCNC(=O)N1CCCC(C1)CCc1c(F)cccc1F
• InChI: InChI=1S/C19H26F2N2O3/c1-2-26-18(24)10-11-22-19(25)23-12-4-5-14(13-23)8-9-15-16(20)6-3-7-17(15)21/h3,6-7,14H,2,4-5,8-13H2,1H3,(H,22,25)
• InChIKey: RSNAHIYDSGJMOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-({3-[2-(2,6-difluorophenyl)ethyl]piperidine-1-carbonyl}amino)propanoate
• IUPAC Traditional name: ethyl 3-{3-[2-(2,6-difluorophenyl)ethyl]piperidine-1-carbonylamino}propanoate
• Synonyms: ethyl N-({3-[2-(2,6-difluorophenyl)ethyl]-1-piperidinyl}carbonyl)-beta-alaninate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.03203
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0485764
• LogD (pH = 7.4): 3.0485764
• Log P: 3.0485766
• Molar Refractivity: 94.4778 cm^3
• Polarizability: 36.00507 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.21
• LOG S: -5.48
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 8