2-(2,3-dihydro-1H-inden-1-yl)-1-{4-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}ethan-1-one

• ChemBase ID: 685165
• Molecular Formular: C21H27N3O2
• Molecular Mass: 353.45798
• Monoisotopic Mass: 353.21032712
• SMILES: n1c(noc1C1CCN(C(=O)CC2c3c(CC2)cccc3)CC1)C(C)C
• Canonical SMILES: O=C(N1CCC(CC1)c1onc(n1)C(C)C)CC1CCc2c1cccc2
• InChI: InChI=1S/C21H27N3O2/c1-14(2)20-22-21(26-23-20)16-9-11-24(12-10-16)19(25)13-17-8-7-15-5-3-4-6-18(15)17/h3-6,14,16-17H,7-13H2,1-2H3
• InChIKey: FBZUEFGSAZRZQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dihydro-1H-inden-1-yl)-1-{4-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 2-(2,3-dihydro-1H-inden-1-yl)-1-[4-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]ethanone
• Synonyms: 1-(2,3-dihydro-1H-inden-1-ylacetyl)-4-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.000193
• LogD (pH = 7.4): 4.000193
• Log P: 4.000193
• Molar Refractivity: 102.0486 cm^3
• Polarizability: 38.563583 Å^3
• Polar Surface Area: 59.23 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: 3.35
• LOG S: -4.64
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 4