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

• ChemBase ID: 579446
• Molecular Formular: C22H21ClN2O3
• Molecular Mass: 396.86674
• Monoisotopic Mass: 396.12407022
• SMILES: N1(C(=O)c2cc3oc(nc3cc2)Cc2cc(Cl)ccc2)CC(C(=O)C)CCC1
• Canonical SMILES: CC(=O)C1CCCN(C1)C(=O)c1ccc2c(c1)oc(n2)Cc1cccc(c1)Cl
• InChI: InChI=1S/C22H21ClN2O3/c1-14(26)17-5-3-9-25(13-17)22(27)16-7-8-19-20(12-16)28-21(24-19)11-15-4-2-6-18(23)10-15/h2,4,6-8,10,12,17H,3,5,9,11,13H2,1H3
• InChIKey: SKAQCDRFNBJJAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.241917
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7379482
• LogD (pH = 7.4): 3.7379506
• Log P: 3.7379508
• Molar Refractivity: 107.3413 cm^3
• Polarizability: 42.11208 Å^3
• Polar Surface Area: 63.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.46
• LOG S: -5.22
• Polar Surface Area: 63.41 Å^2
• Rotatable Bonds: 4