1-[3-({3-[3-(propan-2-yloxy)benzoyl]piperidin-1-yl}methyl)phenyl]ethan-1-one

• ChemBase ID: 436802
• Molecular Formular: C24H29NO3
• Molecular Mass: 379.49196
• Monoisotopic Mass: 379.21474379
• SMILES: C(=O)(C1CN(Cc2cc(C(=O)C)ccc2)CCC1)c1cc(OC(C)C)ccc1
• Canonical SMILES: CC(Oc1cccc(c1)C(=O)C1CCCN(C1)Cc1cccc(c1)C(=O)C)C
• InChI: InChI=1S/C24H29NO3/c1-17(2)28-23-11-5-9-21(14-23)24(27)22-10-6-12-25(16-22)15-19-7-4-8-20(13-19)18(3)26/h4-5,7-9,11,13-14,17,22H,6,10,12,15-16H2,1-3H3
• InChIKey: ICTXIEVYZYLXAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-({3-[3-(propan-2-yloxy)benzoyl]piperidin-1-yl}methyl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-(3-{[3-(3-isopropoxybenzoyl)piperidin-1-yl]methyl}phenyl)ethanone
• Synonyms: 1-(3-{[3-(3-isopropoxybenzoyl)-1-piperidinyl]methyl}phenyl)ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.879545
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.40296
• LogD (pH = 7.4): 3.871993
• Log P: 4.071259
• Molar Refractivity: 112.6791 cm^3
• Polarizability: 43.605324 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.63
• LOG S: -3.78
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 6