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

• ChemBase ID: 353939
• Molecular Formular: C20H30N4O3
• Molecular Mass: 374.4772
• Monoisotopic Mass: 374.23179084
• SMILES: N1(C(=O)c2cnc(N(CCC(=O)N)C)cc2)CC(C(=O)CC(C)C)CCC1
• Canonical SMILES: CC(CC(=O)C1CCCN(C1)C(=O)c1ccc(nc1)N(CCC(=O)N)C)C
• InChI: InChI=1S/C20H30N4O3/c1-14(2)11-17(25)16-5-4-9-24(13-16)20(27)15-6-7-19(22-12-15)23(3)10-8-18(21)26/h6-7,12,14,16H,4-5,8-11,13H2,1-3H3,(H2,21,26)
• InChIKey: ILNJLRSOPZDFKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.577225
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5620295
• LogD (pH = 7.4): 1.6535761
• Log P: 1.6548879
• Molar Refractivity: 105.6767 cm^3
• Polarizability: 39.7592 Å^3
• Polar Surface Area: 96.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.38
• LOG S: -2.25
• Polar Surface Area: 96.6 Å^2
• Rotatable Bonds: 8