1-(2-acetamidoacetyl)-N-[4-(3-methoxyphenyl)phenyl]piperidine-3-carboxamide

• ChemBase ID: 763894
• Molecular Formular: C23H27N3O4
• Molecular Mass: 409.47818
• Monoisotopic Mass: 409.20015636
• SMILES: N1(C(=O)CNC(=O)C)CC(C(=O)Nc2ccc(c3cc(OC)ccc3)cc2)CCC1
• Canonical SMILES: COc1cccc(c1)c1ccc(cc1)NC(=O)C1CCCN(C1)C(=O)CNC(=O)C
• InChI: InChI=1S/C23H27N3O4/c1-16(27)24-14-22(28)26-12-4-6-19(15-26)23(29)25-20-10-8-17(9-11-20)18-5-3-7-21(13-18)30-2/h3,5,7-11,13,19H,4,6,12,14-15H2,1-2H3,(H,24,27)(H,25,29)
• InChIKey: AQODCAOPEPHZLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-acetamidoacetyl)-N-[4-(3-methoxyphenyl)phenyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-(2-acetamidoacetyl)-N-[4-(3-methoxyphenyl)phenyl]piperidine-3-carboxamide
• Synonyms: 1-(N-acetylglycyl)-N-(3'-methoxy-4-biphenylyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.859563
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4646547
• LogD (pH = 7.4): 1.4646534
• Log P: 1.4646547
• Molar Refractivity: 115.1674 cm^3
• Polarizability: 45.08619 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.55
• LOG S: -3.73
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 5