2-(methylamino)-N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)pyridine-4-carboxamide

• ChemBase ID: 479221
• Molecular Formular: C21H28N4O
• Molecular Mass: 352.47322
• Monoisotopic Mass: 352.22631154
• SMILES: C(=O)(N(CCc1ccccc1)C1CCN(CC1)C)c1cc(ncc1)NC
• Canonical SMILES: CNc1nccc(c1)C(=O)N(C1CCN(CC1)C)CCc1ccccc1
• InChI: InChI=1S/C21H28N4O/c1-22-20-16-18(8-12-23-20)21(26)25(19-10-13-24(2)14-11-19)15-9-17-6-4-3-5-7-17/h3-8,12,16,19H,9-11,13-15H2,1-2H3,(H,22,23)
• InChIKey: AJKULBCNDRSCTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylamino)-N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)pyridine-4-carboxamide
• IUPAC Traditional name: 2-(methylamino)-N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)pyridine-4-carboxamide
• Synonyms: 2-(methylamino)-N-(1-methyl-4-piperidinyl)-N-(2-phenylethyl)isonicotinamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7395226
• LogD (pH = 7.4): 1.1031867
• Log P: 2.1607418
• Molar Refractivity: 108.0989 cm^3
• Polarizability: 40.37504 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.65
• LOG S: -4.03
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 6