N-(5-methyl-1,2-oxazol-3-yl)-2-(3-{[4-(propan-2-yl)phenyl]amino}piperidin-1-yl)acetamide

• ChemBase ID: 508355
• Molecular Formular: C20H28N4O2
• Molecular Mass: 356.46192
• Monoisotopic Mass: 356.22122616
• SMILES: c1(noc(c1)C)NC(=O)CN1CC(Nc2ccc(cc2)C(C)C)CCC1
• Canonical SMILES: O=C(Nc1noc(c1)C)CN1CCCC(C1)Nc1ccc(cc1)C(C)C
• InChI: InChI=1S/C20H28N4O2/c1-14(2)16-6-8-17(9-7-16)21-18-5-4-10-24(12-18)13-20(25)22-19-11-15(3)26-23-19/h6-9,11,14,18,21H,4-5,10,12-13H2,1-3H3,(H,22,23,25)
• InChIKey: USZTWINJRAODMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-methyl-1,2-oxazol-3-yl)-2-(3-{[4-(propan-2-yl)phenyl]amino}piperidin-1-yl)acetamide
• IUPAC Traditional name: 2-{3-[(4-isopropylphenyl)amino]piperidin-1-yl}-N-(5-methyl-1,2-oxazol-3-yl)acetamide
• Synonyms: 2-{3-[(4-isopropylphenyl)amino]-1-piperidinyl}-N-(5-methyl-3-isoxazolyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.057312
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1612027
• LogD (pH = 7.4): 3.1887114
• Log P: 3.2460916
• Molar Refractivity: 106.94 cm^3
• Polarizability: 39.143673 Å^3
• Polar Surface Area: 70.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.01
• LOG S: -4.37
• Polar Surface Area: 70.4 Å^2
• Rotatable Bonds: 6