1-[1-(2-benzyl-1,3-benzoxazole-5-carbonyl)piperidin-3-yl]-3-methylbutan-1-one

• ChemBase ID: 642444
• Molecular Formular: C25H28N2O3
• Molecular Mass: 404.50142
• Monoisotopic Mass: 404.20999277
• SMILES: n1c(oc2c1cc(C(=O)N1CC(C(=O)CC(C)C)CCC1)cc2)Cc1ccccc1
• Canonical SMILES: CC(CC(=O)C1CCCN(C1)C(=O)c1ccc2c(c1)nc(o2)Cc1ccccc1)C
• InChI: InChI=1S/C25H28N2O3/c1-17(2)13-22(28)20-9-6-12-27(16-20)25(29)19-10-11-23-21(15-19)26-24(30-23)14-18-7-4-3-5-8-18/h3-5,7-8,10-11,15,17,20H,6,9,12-14,16H2,1-2H3
• InChIKey: JJRYQRRRDXRENI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(2-benzyl-1,3-benzoxazole-5-carbonyl)piperidin-3-yl]-3-methylbutan-1-one
• IUPAC Traditional name: 1-[1-(2-benzyl-1,3-benzoxazole-5-carbonyl)piperidin-3-yl]-3-methylbutan-1-one
• Synonyms: 1-{1-[(2-benzyl-1,3-benzoxazol-5-yl)carbonyl]-3-piperidinyl}-3-methyl-1-butanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.917332
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.5660286
• LogD (pH = 7.4): 4.5660295
• Log P: 4.5660295
• Molar Refractivity: 116.313 cm^3
• Polarizability: 45.778767 Å^3
• Polar Surface Area: 63.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.21
• LOG S: -5.53
• Polar Surface Area: 63.41 Å^2
• Rotatable Bonds: 5