2-{[(1-benzylpiperidin-4-yl)methyl](methyl)amino}pyridine-4-carboxamide

• ChemBase ID: 839441
• Molecular Formular: C20H26N4O
• Molecular Mass: 338.44664
• Monoisotopic Mass: 338.21066147
• SMILES: c1(N(CC2CCN(Cc3ccccc3)CC2)C)cc(C(=O)N)ccn1
• Canonical SMILES: CN(c1nccc(c1)C(=O)N)CC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C20H26N4O/c1-23(19-13-18(20(21)25)7-10-22-19)14-17-8-11-24(12-9-17)15-16-5-3-2-4-6-16/h2-7,10,13,17H,8-9,11-12,14-15H2,1H3,(H2,21,25)
• InChIKey: QOZBCXGHPLCXKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.8598795
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8150375
• LogD (pH = 7.4): 0.7360055
• Log P: 2.520595
• Molar Refractivity: 102.6033 cm^3
• Polarizability: 38.52887 Å^3
• Polar Surface Area: 62.46 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: 2.68
• LOG S: -3.96
• Polar Surface Area: 62.46 Å^2
• Rotatable Bonds: 6