N-(4-{4-[(2,3-dihydro-1H-inden-2-yl)amino]piperidin-1-yl}phenyl)-2-phenoxyacetamide

• ChemBase ID: 691126
• Molecular Formular: C28H31N3O2
• Molecular Mass: 441.56464
• Monoisotopic Mass: 441.24162725
• SMILES: N1(c2ccc(NC(=O)COc3ccccc3)cc2)CCC(NC2Cc3c(C2)cccc3)CC1
• Canonical SMILES: O=C(Nc1ccc(cc1)N1CCC(CC1)NC1Cc2c(C1)cccc2)COc1ccccc1
• InChI: InChI=1S/C28H31N3O2/c32-28(20-33-27-8-2-1-3-9-27)30-23-10-12-26(13-11-23)31-16-14-24(15-17-31)29-25-18-21-6-4-5-7-22(21)19-25/h1-13,24-25,29H,14-20H2,(H,30,32)
• InChIKey: PRUBXEDTTVDNPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-{4-[(2,3-dihydro-1H-inden-2-yl)amino]piperidin-1-yl}phenyl)-2-phenoxyacetamide
• IUPAC Traditional name: N-{4-[4-(2,3-dihydro-1H-inden-2-ylamino)piperidin-1-yl]phenyl}-2-phenoxyacetamide
• Synonyms: N-{4-[4-(2,3-dihydro-1H-inden-2-ylamino)-1-piperidinyl]phenyl}-2-phenoxyacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.790115
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3621379
• LogD (pH = 7.4): 1.9708627
• Log P: 4.5924516
• Molar Refractivity: 133.8155 cm^3
• Polarizability: 50.878902 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.18
• LOG S: -6.41
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 7