1-(cyclohexylmethyl)-3-{[(2,3-dihydro-1H-inden-2-yl)amino]methyl}-3-hydroxypiperidin-2-one

• ChemBase ID: 550081
• Molecular Formular: C22H32N2O2
• Molecular Mass: 356.50168
• Monoisotopic Mass: 356.24637827
• SMILES: C1(=O)N(CC2CCCCC2)CCCC1(CNC1Cc2c(C1)cccc2)O
• Canonical SMILES: O=C1N(CCCC1(O)CNC1Cc2c(C1)cccc2)CC1CCCCC1
• InChI: InChI=1S/C22H32N2O2/c25-21-22(26,11-6-12-24(21)15-17-7-2-1-3-8-17)16-23-20-13-18-9-4-5-10-19(18)14-20/h4-5,9-10,17,20,23,26H,1-3,6-8,11-16H2
• InChIKey: DSJSMAZTKIZMSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclohexylmethyl)-3-{[(2,3-dihydro-1H-inden-2-yl)amino]methyl}-3-hydroxypiperidin-2-one
• IUPAC Traditional name: 1-(cyclohexylmethyl)-3-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-3-hydroxypiperidin-2-one
• Synonyms: 1-(cyclohexylmethyl)-3-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-3-hydroxy-2-piperidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.454419
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.07295993
• LogD (pH = 7.4): 1.4628632
• Log P: 3.1561973
• Molar Refractivity: 104.0293 cm^3
• Polarizability: 40.80717 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.05
• LOG S: -4.31
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 5