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

• ChemBase ID: 784896
• Molecular Formular: C23H23N3O2
• Molecular Mass: 373.44762
• Monoisotopic Mass: 373.17902699
• SMILES: C12(c3c(CC1O)cccc3)CCN(C(=O)c1ccc(c3n[nH]cc3)cc1)CC2
• Canonical SMILES: O=C(c1ccc(cc1)c1cc[nH]n1)N1CCC2(CC1)C(O)Cc1c2cccc1
• InChI: InChI=1S/C23H23N3O2/c27-21-15-18-3-1-2-4-19(18)23(21)10-13-26(14-11-23)22(28)17-7-5-16(6-8-17)20-9-12-24-25-20/h1-9,12,21,27H,10-11,13-15H2,(H,24,25)
• InChIKey: ALGCKTQMUOWRGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.299351
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.99847
• LogD (pH = 7.4): 2.9986167
• Log P: 2.9986186
• Molar Refractivity: 109.3966 cm^3
• Polarizability: 42.493954 Å^3
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.23
• LOG S: -3.83
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 2