1-ethyl-N-{2-[methyl(phenyl)amino]ethyl}-6-oxopiperidine-3-carboxamide

• ChemBase ID: 503004
• Molecular Formular: C17H25N3O2
• Molecular Mass: 303.3993
• Monoisotopic Mass: 303.19467706
• SMILES: N1(C(=O)CCC(C(=O)NCCN(c2ccccc2)C)C1)CC
• Canonical SMILES: CCN1CC(CCC1=O)C(=O)NCCN(c1ccccc1)C
• InChI: InChI=1S/C17H25N3O2/c1-3-20-13-14(9-10-16(20)21)17(22)18-11-12-19(2)15-7-5-4-6-8-15/h4-8,14H,3,9-13H2,1-2H3,(H,18,22)
• InChIKey: FDCKYWVHZGUUMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-N-{2-[methyl(phenyl)amino]ethyl}-6-oxopiperidine-3-carboxamide
• IUPAC Traditional name: 1-ethyl-N-{2-[methyl(phenyl)amino]ethyl}-6-oxopiperidine-3-carboxamide
• Synonyms: 1-ethyl-N-{2-[methyl(phenyl)amino]ethyl}-6-oxo-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.93883
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1080198
• LogD (pH = 7.4): 1.1500307
• Log P: 1.1505935
• Molar Refractivity: 87.8266 cm^3
• Polarizability: 33.4146 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.2
• LOG S: -2.44
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 6