2-[4-(acetamidomethyl)piperidin-1-yl]pyridine-4-carboxamide

• ChemBase ID: 678301
• Molecular Formular: C14H20N4O2
• Molecular Mass: 276.3342
• Monoisotopic Mass: 276.1586259
• SMILES: c1(N2CCC(CNC(=O)C)CC2)cc(C(=O)N)ccn1
• Canonical SMILES: CC(=O)NCC1CCN(CC1)c1nccc(c1)C(=O)N
• InChI: InChI=1S/C14H20N4O2/c1-10(19)17-9-11-3-6-18(7-4-11)13-8-12(14(15)20)2-5-16-13/h2,5,8,11H,3-4,6-7,9H2,1H3,(H2,15,20)(H,17,19)
• InChIKey: WLHPWIQXKFRHJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(acetamidomethyl)piperidin-1-yl]pyridine-4-carboxamide
• IUPAC Traditional name: 2-[4-(acetamidomethyl)piperidin-1-yl]pyridine-4-carboxamide
• Synonyms: 2-{4-[(acetylamino)methyl]-1-piperidinyl}isonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.841875
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.26807886
• LogD (pH = 7.4): -0.20158197
• Log P: -0.20065978
• Molar Refractivity: 77.3652 cm^3
• Polarizability: 28.644445 Å^3
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.47
• LOG S: -2.12
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 4