ethyl 2-{[3-(4-phenylbenzoyl)piperidine-1-carbonyl]amino}acetate

• ChemBase ID: 636417
• Molecular Formular: C23H26N2O4
• Molecular Mass: 394.46354
• Monoisotopic Mass: 394.18925732
• SMILES: N1(C(=O)NCC(=O)OCC)CC(C(=O)c2ccc(cc2)c2ccccc2)CCC1
• Canonical SMILES: CCOC(=O)CNC(=O)N1CCCC(C1)C(=O)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C23H26N2O4/c1-2-29-21(26)15-24-23(28)25-14-6-9-20(16-25)22(27)19-12-10-18(11-13-19)17-7-4-3-5-8-17/h3-5,7-8,10-13,20H,2,6,9,14-16H2,1H3,(H,24,28)
• InChIKey: LTNBGTUYWXFIFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{[3-(4-phenylbenzoyl)piperidine-1-carbonyl]amino}acetate
• IUPAC Traditional name: ethyl 2-[3-(4-phenylbenzoyl)piperidine-1-carbonylamino]acetate
• Synonyms: ethyl N-{[3-(4-biphenylylcarbonyl)-1-piperidinyl]carbonyl}glycinate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.765686
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9183621
• LogD (pH = 7.4): 2.9183621
• Log P: 2.9183621
• Molar Refractivity: 110.6162 cm^3
• Polarizability: 43.960957 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.59
• LOG S: -6.31
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 5