1-[2-(dimethylamino)ethyl]-N-ethyl-6-oxo-N-(pyridin-4-ylmethyl)piperidine-3-carboxamide

• ChemBase ID: 529406
• Molecular Formular: C18H28N4O2
• Molecular Mass: 332.44052
• Monoisotopic Mass: 332.22122616
• SMILES: N1(C(=O)CCC(C(=O)N(Cc2ccncc2)CC)C1)CCN(C)C
• Canonical SMILES: CCN(C(=O)C1CCC(=O)N(C1)CCN(C)C)Cc1ccncc1
• InChI: InChI=1S/C18H28N4O2/c1-4-21(13-15-7-9-19-10-8-15)18(24)16-5-6-17(23)22(14-16)12-11-20(2)3/h7-10,16H,4-6,11-14H2,1-3H3
• InChIKey: QRONILMCSXKPBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(dimethylamino)ethyl]-N-ethyl-6-oxo-N-(pyridin-4-ylmethyl)piperidine-3-carboxamide
• IUPAC Traditional name: 1-[2-(dimethylamino)ethyl]-N-ethyl-6-oxo-N-(pyridin-4-ylmethyl)piperidine-3-carboxamide
• Synonyms: 1-[2-(dimethylamino)ethyl]-N-ethyl-6-oxo-N-(4-pyridinylmethyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.9743297
• LogD (pH = 7.4): -1.1110313
• Log P: -0.010049909
• Molar Refractivity: 94.6805 cm^3
• Polarizability: 36.582355 Å^3
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.16
• LOG S: -1.5
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 7