3-({5-[3-(3-methylbutanoyl)piperidine-1-carbonyl]pyridin-2-yl}amino)propanamide

• ChemBase ID: 855049
• Molecular Formular: C19H28N4O3
• Molecular Mass: 360.45062
• Monoisotopic Mass: 360.21614078
• SMILES: N1(C(=O)c2cnc(NCCC(=O)N)cc2)CC(C(=O)CC(C)C)CCC1
• Canonical SMILES: CC(CC(=O)C1CCCN(C1)C(=O)c1ccc(nc1)NCCC(=O)N)C
• InChI: InChI=1S/C19H28N4O3/c1-13(2)10-16(24)15-4-3-9-23(12-15)19(26)14-5-6-18(22-11-14)21-8-7-17(20)25/h5-6,11,13,15H,3-4,7-10,12H2,1-2H3,(H2,20,25)(H,21,22)
• InChIKey: LNZYHRTXDWWEON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({5-[3-(3-methylbutanoyl)piperidine-1-carbonyl]pyridin-2-yl}amino)propanamide
• IUPAC Traditional name: 3-({5-[3-(3-methylbutanoyl)piperidine-1-carbonyl]pyridin-2-yl}amino)propanamide
• Synonyms: N~3~-(5-{[3-(3-methylbutanoyl)piperidin-1-yl]carbonyl}pyridin-2-yl)-beta-alaninamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.463427
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.8922788
• LogD (pH = 7.4): 1.017742
• Log P: 1.0196221
• Molar Refractivity: 101.4419 cm^3
• Polarizability: 37.923992 Å^3
• Polar Surface Area: 105.39 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.17
• LOG S: -3.28
• Polar Surface Area: 105.39 Å^2
• Rotatable Bonds: 8