6-[methyl(2-methylpropyl)amino]-N-[2-(1-methylpiperidin-2-yl)ethyl]pyridine-3-carboxamide

• ChemBase ID: 657010
• Molecular Formular: C19H32N4O
• Molecular Mass: 332.48358
• Monoisotopic Mass: 332.25761166
• SMILES: c1(C(=O)NCCC2N(C)CCCC2)cnc(N(CC(C)C)C)cc1
• Canonical SMILES: CC(CN(c1ccc(cn1)C(=O)NCCC1CCCCN1C)C)C
• InChI: InChI=1S/C19H32N4O/c1-15(2)14-23(4)18-9-8-16(13-21-18)19(24)20-11-10-17-7-5-6-12-22(17)3/h8-9,13,15,17H,5-7,10-12,14H2,1-4H3,(H,20,24)
• InChIKey: LWKSVJWOEVVTEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.620914
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6072348
• LogD (pH = 7.4): 0.9686303
• Log P: 2.765432
• Molar Refractivity: 101.0592 cm^3
• Polarizability: 38.140507 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.94
• LOG S: -3.96
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 6