ethyl 3-[(3-{[(4-phenylphenyl)formamido]methyl}piperidine-1-carbonyl)amino]propanoate

• ChemBase ID: 398773
• Molecular Formular: C25H31N3O4
• Molecular Mass: 437.53134
• Monoisotopic Mass: 437.23145649
• SMILES: N1(C(=O)NCCC(=O)OCC)CC(CNC(=O)c2ccc(cc2)c2ccccc2)CCC1
• Canonical SMILES: CCOC(=O)CCNC(=O)N1CCCC(C1)CNC(=O)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C25H31N3O4/c1-2-32-23(29)14-15-26-25(31)28-16-6-7-19(18-28)17-27-24(30)22-12-10-21(11-13-22)20-8-4-3-5-9-20/h3-5,8-13,19H,2,6-7,14-18H2,1H3,(H,26,31)(H,27,30)
• InChIKey: UUDUSFVHGZMMPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-[(3-{[(4-phenylphenyl)formamido]methyl}piperidine-1-carbonyl)amino]propanoate
• IUPAC Traditional name: ethyl 3-(3-{[(4-phenylphenyl)formamido]methyl}piperidine-1-carbonylamino)propanoate
• Synonyms: ethyl N-[(3-{[(4-biphenylylcarbonyl)amino]methyl}-1-piperidinyl)carbonyl]-beta-alaninate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.654021
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5584736
• LogD (pH = 7.4): 2.558474
• Log P: 2.558474
• Molar Refractivity: 123.4859 cm^3
• Polarizability: 48.580902 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.79
• LOG S: -7.65
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 7