N-[2-(1-methylpiperidin-2-yl)ethyl]-6-(pyrrolidin-1-yl)pyridine-3-carboxamide

• ChemBase ID: 376470
• Molecular Formular: C18H28N4O
• Molecular Mass: 316.44112
• Monoisotopic Mass: 316.22631154
• SMILES: c1(ncc(C(=O)NCCC2N(C)CCCC2)cc1)N1CCCC1
• Canonical SMILES: CN1CCCCC1CCNC(=O)c1ccc(nc1)N1CCCC1
• InChI: InChI=1S/C18H28N4O/c1-21-11-3-2-6-16(21)9-10-19-18(23)15-7-8-17(20-14-15)22-12-4-5-13-22/h7-8,14,16H,2-6,9-13H2,1H3,(H,19,23)
• InChIKey: FYOPLAJNVHUKPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1-methylpiperidin-2-yl)ethyl]-6-(pyrrolidin-1-yl)pyridine-3-carboxamide
• IUPAC Traditional name: N-[2-(1-methylpiperidin-2-yl)ethyl]-6-(pyrrolidin-1-yl)pyridine-3-carboxamide
• Synonyms: N-[2-(1-methyl-2-piperidinyl)ethyl]-6-(1-pyrrolidinyl)nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.615478
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4402258
• LogD (pH = 7.4): 0.13044515
• Log P: 1.926926
• Molar Refractivity: 94.856 cm^3
• Polarizability: 35.568256 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.27
• LOG S: -3.94
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 5