2-ethyl-6-methyl-4-oxo-1-[2-(piperidin-1-yl)ethyl]-N-(pyridin-2-ylmethyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 330494
• Molecular Formular: C22H30N4O2
• Molecular Mass: 382.4992
• Monoisotopic Mass: 382.23687622
• SMILES: c1(c(n(c(cc1=O)C)CCN1CCCCC1)CC)C(=O)NCc1ncccc1
• Canonical SMILES: CCc1c(C(=O)NCc2ccccn2)c(=O)cc(n1CCN1CCCCC1)C
• InChI: InChI=1S/C22H30N4O2/c1-3-19-21(22(28)24-16-18-9-5-6-10-23-18)20(27)15-17(2)26(19)14-13-25-11-7-4-8-12-25/h5-6,9-10,15H,3-4,7-8,11-14,16H2,1-2H3,(H,24,28)
• InChIKey: HIDWYGJDICJYKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-6-methyl-4-oxo-1-[2-(piperidin-1-yl)ethyl]-N-(pyridin-2-ylmethyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 2-ethyl-6-methyl-4-oxo-1-[2-(piperidin-1-yl)ethyl]-N-(pyridin-2-ylmethyl)pyridine-3-carboxamide
• Synonyms: 2-ethyl-6-methyl-4-oxo-1-[2-(1-piperidinyl)ethyl]-N-(2-pyridinylmethyl)-1,4-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.645652
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.62782
• LogD (pH = 7.4): 1.1639509
• Log P: 2.044727
• Molar Refractivity: 113.9611 cm^3
• Polarizability: 42.73654 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.23
• LOG S: -3.73
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6