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

• ChemBase ID: 685020
• Molecular Formular: C18H30N4O
• Molecular Mass: 318.457
• Monoisotopic Mass: 318.2419616
• SMILES: c1(C(=O)NCCC2N(C)CCCC2)cnc(NCC(C)C)cc1
• Canonical SMILES: CC(CNc1ccc(cn1)C(=O)NCCC1CCCCN1C)C
• InChI: InChI=1S/C18H30N4O/c1-14(2)12-20-17-8-7-15(13-21-17)18(23)19-10-9-16-6-4-5-11-22(16)3/h7-8,13-14,16H,4-6,9-12H2,1-3H3,(H,19,23)(H,20,21)
• InChIKey: RRYVFVIBZFVQOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.641559
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2748508
• LogD (pH = 7.4): 0.3320032
• Log P: 2.130166
• Molar Refractivity: 96.8244 cm^3
• Polarizability: 36.298325 Å^3
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.75
• LOG S: -3.94
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 6