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

• ChemBase ID: 759199
• Molecular Formular: C17H26N4O
• Molecular Mass: 302.41454
• Monoisotopic Mass: 302.21066147
• SMILES: c1(C(=O)NCCC2N(C)CCCC2)cnc(NCC=C)cc1
• Canonical SMILES: C=CCNc1ccc(cn1)C(=O)NCCC1CCCCN1C
• InChI: InChI=1S/C17H26N4O/c1-3-10-18-16-8-7-14(13-20-16)17(22)19-11-9-15-6-4-5-12-21(15)2/h3,7-8,13,15H,1,4-6,9-12H2,2H3,(H,18,20)(H,19,22)
• InChIKey: CRIAKINDFOGEBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.634825
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7790793
• LogD (pH = 7.4): -0.18061115
• Log P: 1.6171126
• Molar Refractivity: 92.2429 cm^3
• Polarizability: 34.21519 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: 3.21
• LOG S: -3.4
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 7