methyl 5-(4-{[4-(1,3-benzoxazol-2-yl)phenyl]carbamoyl}piperidin-1-yl)-5-oxopentanoate

• ChemBase ID: 401358
• Molecular Formular: C25H27N3O5
• Molecular Mass: 449.49898
• Monoisotopic Mass: 449.19507098
• SMILES: n1c(oc2c1cccc2)c1ccc(NC(=O)C2CCN(C(=O)CCCC(=O)OC)CC2)cc1
• Canonical SMILES: COC(=O)CCCC(=O)N1CCC(CC1)C(=O)Nc1ccc(cc1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C25H27N3O5/c1-32-23(30)8-4-7-22(29)28-15-13-17(14-16-28)24(31)26-19-11-9-18(10-12-19)25-27-20-5-2-3-6-21(20)33-25/h2-3,5-6,9-12,17H,4,7-8,13-16H2,1H3,(H,26,31)
• InChIKey: WCLNEVTVJAFQNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(4-{[4-(1,3-benzoxazol-2-yl)phenyl]carbamoyl}piperidin-1-yl)-5-oxopentanoate
• IUPAC Traditional name: methyl 5-(4-{[4-(1,3-benzoxazol-2-yl)phenyl]carbamoyl}piperidin-1-yl)-5-oxopentanoate
• Synonyms: methyl 5-[4-({[4-(1,3-benzoxazol-2-yl)phenyl]amino}carbonyl)-1-piperidinyl]-5-oxopentanoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.448169
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7111895
• LogD (pH = 7.4): 2.7111912
• Log P: 2.7111917
• Molar Refractivity: 132.9486 cm^3
• Polarizability: 48.640923 Å^3
• Polar Surface Area: 101.74 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.38
• LOG S: -5.93
• Polar Surface Area: 101.74 Å^2
• Rotatable Bonds: 7