N-[(1-{2-[(3-chlorophenyl)methyl]-1,3-benzoxazole-6-carbonyl}piperidin-3-yl)methyl]acetamide

• ChemBase ID: 632842
• Molecular Formular: C23H24ClN3O3
• Molecular Mass: 425.90796
• Monoisotopic Mass: 425.15061932
• SMILES: n1c(oc2c1ccc(C(=O)N1CC(CNC(=O)C)CCC1)c2)Cc1cc(Cl)ccc1
• Canonical SMILES: CC(=O)NCC1CCCN(C1)C(=O)c1ccc2c(c1)oc(n2)Cc1cccc(c1)Cl
• InChI: InChI=1S/C23H24ClN3O3/c1-15(28)25-13-17-5-3-9-27(14-17)23(29)18-7-8-20-21(12-18)30-22(26-20)11-16-4-2-6-19(24)10-16/h2,4,6-8,10,12,17H,3,5,9,11,13-14H2,1H3,(H,25,28)
• InChIKey: WXZQTUBNCULIBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-{2-[(3-chlorophenyl)methyl]-1,3-benzoxazole-6-carbonyl}piperidin-3-yl)methyl]acetamide
• IUPAC Traditional name: N-[(1-{2-[(3-chlorophenyl)methyl]-1,3-benzoxazole-6-carbonyl}piperidin-3-yl)methyl]acetamide
• Synonyms: N-[(1-{[2-(3-chlorobenzyl)-1,3-benzoxazol-6-yl]carbonyl}-3-piperidinyl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.254006
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7114863
• LogD (pH = 7.4): 2.711489
• Log P: 2.711489
• Molar Refractivity: 115.1071 cm^3
• Polarizability: 45.093273 Å^3
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.14
• LOG S: -5.14
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 5