1-(2,3-dihydro-1H-indene-5-carbonyl)-3-(1H-imidazol-2-yl)piperidine

• ChemBase ID: 682293
• Molecular Formular: C18H21N3O
• Molecular Mass: 295.37884
• Monoisotopic Mass: 295.16846231
• SMILES: N1(C(=O)c2cc3c(cc2)CCC3)CC(c2ncc[nH]2)CCC1
• Canonical SMILES: O=C(c1ccc2c(c1)CCC2)N1CCCC(C1)c1ncc[nH]1
• InChI: InChI=1S/C18H21N3O/c22-18(15-7-6-13-3-1-4-14(13)11-15)21-10-2-5-16(12-21)17-19-8-9-20-17/h6-9,11,16H,1-5,10,12H2,(H,19,20)
• InChIKey: YPFDKRDULFOQBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1H-indene-5-carbonyl)-3-(1H-imidazol-2-yl)piperidine
• IUPAC Traditional name: 1-(2,3-dihydro-1H-indene-5-carbonyl)-3-(1H-imidazol-2-yl)piperidine
• Synonyms: 1-(2,3-dihydro-1H-inden-5-ylcarbonyl)-3-(1H-imidazol-2-yl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.868147
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9531087
• LogD (pH = 7.4): 2.6664019
• Log P: 2.7091281
• Molar Refractivity: 86.8487 cm^3
• Polarizability: 32.68439 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.51
• LOG S: -2.64
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 2