N-[(1-benzylpiperidin-4-yl)methyl]-N-methyl-2-(methylamino)pyridine-4-carboxamide

• ChemBase ID: 832037
• Molecular Formular: C21H28N4O
• Molecular Mass: 352.47322
• Monoisotopic Mass: 352.22631154
• SMILES: C(=O)(N(CC1CCN(Cc2ccccc2)CC1)C)c1cc(ncc1)NC
• Canonical SMILES: CNc1nccc(c1)C(=O)N(CC1CCN(CC1)Cc1ccccc1)C
• InChI: InChI=1S/C21H28N4O/c1-22-20-14-19(8-11-23-20)21(26)24(2)15-18-9-12-25(13-10-18)16-17-6-4-3-5-7-17/h3-8,11,14,18H,9-10,12-13,15-16H2,1-2H3,(H,22,23)
• InChIKey: UVIBYCUGLXZZED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-benzylpiperidin-4-yl)methyl]-N-methyl-2-(methylamino)pyridine-4-carboxamide
• IUPAC Traditional name: N-[(1-benzylpiperidin-4-yl)methyl]-N-methyl-2-(methylamino)pyridine-4-carboxamide
• Synonyms: N-[(1-benzyl-4-piperidinyl)methyl]-N-methyl-2-(methylamino)isonicotinamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.95255303
• LogD (pH = 7.4): 0.7356426
• Log P: 2.3326814
• Molar Refractivity: 108.1619 cm^3
• Polarizability: 40.373062 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: 2.17
• LOG S: -3.62
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 6