2-(methylamino)-N-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]pyridine-3-carboxamide

• ChemBase ID: 693955
• Molecular Formular: C16H24N4O2
• Molecular Mass: 304.38736
• Monoisotopic Mass: 304.18992603
• SMILES: c1(C(=O)NCCC(=O)N2CCC(CC2)C)c(nccc1)NC
• Canonical SMILES: CNc1ncccc1C(=O)NCCC(=O)N1CCC(CC1)C
• InChI: InChI=1S/C16H24N4O2/c1-12-6-10-20(11-7-12)14(21)5-9-19-16(22)13-4-3-8-18-15(13)17-2/h3-4,8,12H,5-7,9-11H2,1-2H3,(H,17,18)(H,19,22)
• InChIKey: NEQDFTUOHPINOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylamino)-N-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]pyridine-3-carboxamide
• IUPAC Traditional name: 2-(methylamino)-N-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]pyridine-3-carboxamide
• Synonyms: 2-(methylamino)-N-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]nicotinamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 1.0362079
• Log P: 1.0399162
• Molar Refractivity: 87.4737 cm^3
• Polarizability: 32.31677 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.256584
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.81819683

供应商提供(Chembridge)

• Log P: 2.78
• LOG S: -3.79
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 2