1-{2-[(2,4-dimethylphenyl)carbamoyl]acetyl}piperidine-3-carboxamide

• ChemBase ID: 850447
• Molecular Formular: C17H23N3O3
• Molecular Mass: 317.38282
• Monoisotopic Mass: 317.17394161
• SMILES: N1(C(=O)CC(=O)Nc2c(cc(cc2)C)C)CC(C(=O)N)CCC1
• Canonical SMILES: O=C(Nc1ccc(cc1C)C)CC(=O)N1CCCC(C1)C(=O)N
• InChI: InChI=1S/C17H23N3O3/c1-11-5-6-14(12(2)8-11)19-15(21)9-16(22)20-7-3-4-13(10-20)17(18)23/h5-6,8,13H,3-4,7,9-10H2,1-2H3,(H2,18,23)(H,19,21)
• InChIKey: DKFPSOHFRIBSJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(2,4-dimethylphenyl)carbamoyl]acetyl}piperidine-3-carboxamide
• IUPAC Traditional name: 1-{2-[(2,4-dimethylphenyl)carbamoyl]acetyl}piperidine-3-carboxamide
• Synonyms: 1-{3-[(2,4-dimethylphenyl)amino]-3-oxopropanoyl}piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.178094
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1925124
• LogD (pH = 7.4): 1.1925117
• Log P: 1.1925124
• Molar Refractivity: 89.0132 cm^3
• Polarizability: 33.338387 Å^3
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.75
• LOG S: -2.16
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 4