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

• ChemBase ID: 351771
• Molecular Formular: C19H28N4O3
• Molecular Mass: 360.45062
• Monoisotopic Mass: 360.21614078
• SMILES: N1(C(=O)c2cnc(NCC(=O)NC)cc2)CC(C(=O)CC(C)C)CCC1
• Canonical SMILES: CNC(=O)CNc1ccc(cn1)C(=O)N1CCCC(C1)C(=O)CC(C)C
• InChI: InChI=1S/C19H28N4O3/c1-13(2)9-16(24)15-5-4-8-23(12-15)19(26)14-6-7-17(21-10-14)22-11-18(25)20-3/h6-7,10,13,15H,4-5,8-9,11-12H2,1-3H3,(H,20,25)(H,21,22)
• InChIKey: ZQISKVLWQNULNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.716426
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.8990437
• LogD (pH = 7.4): 1.0047425
• Log P: 1.0062854
• Molar Refractivity: 101.6392 cm^3
• Polarizability: 37.92372 Å^3
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.05
• LOG S: -3.18
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 7