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

• ChemBase ID: 816586
• Molecular Formular: C21H26N4O2
• Molecular Mass: 366.45674
• Monoisotopic Mass: 366.20557609
• SMILES: N1(C(=O)CCC(C(=O)N(Cc2ccncc2)CC)C1)CCc1ncccc1
• Canonical SMILES: CCN(C(=O)C1CCC(=O)N(C1)CCc1ccccn1)Cc1ccncc1
• InChI: InChI=1S/C21H26N4O2/c1-2-24(15-17-8-12-22-13-9-17)21(27)18-6-7-20(26)25(16-18)14-10-19-5-3-4-11-23-19/h3-5,8-9,11-13,18H,2,6-7,10,14-16H2,1H3
• InChIKey: CNKFMKIOEVDAHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.6430139
• LogD (pH = 7.4): 0.7943868
• Log P: 0.79659086
• Molar Refractivity: 103.2943 cm^3
• Polarizability: 40.06602 Å^3
• Polar Surface Area: 66.4 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: 0.38
• LOG S: -0.9
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 7