1'-[(1-ethyl-1H-pyrazol-4-yl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase ID: 484101
• Molecular Formular: C19H25N3O
• Molecular Mass: 311.4213
• Monoisotopic Mass: 311.19976244
• SMILES: C12(c3c(CC1O)cccc3)CCN(Cc1cn(nc1)CC)CC2
• Canonical SMILES: CCn1ncc(c1)CN1CCC2(CC1)C(O)Cc1c2cccc1
• InChI: InChI=1S/C19H25N3O/c1-2-22-14-15(12-20-22)13-21-9-7-19(8-10-21)17-6-4-3-5-16(17)11-18(19)23/h3-6,12,14,18,23H,2,7-11,13H2,1H3
• InChIKey: CMEBZBOOXGNUOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-[(1-ethyl-1H-pyrazol-4-yl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC Traditional name: 1'-[(1-ethylpyrazol-4-yl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• Synonyms: 1'-[(1-ethyl-1H-pyrazol-4-yl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.476716
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6624968
• LogD (pH = 7.4): 1.106731
• Log P: 2.0894313
• Molar Refractivity: 104.2679 cm^3
• Polarizability: 35.594593 Å^3
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.47
• LOG S: -1.72
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 3