1'-{[4-(1H-imidazol-1-yl)phenyl]methyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase ID: 328215
• Molecular Formular: C23H25N3O
• Molecular Mass: 359.4641
• Monoisotopic Mass: 359.19976244
• SMILES: C12(c3c(CC1O)cccc3)CCN(CC2)Cc1ccc(n2cncc2)cc1
• Canonical SMILES: OC1Cc2c(C31CCN(CC3)Cc1ccc(cc1)n1cncc1)cccc2
• InChI: InChI=1S/C23H25N3O/c27-22-15-19-3-1-2-4-21(19)23(22)9-12-25(13-10-23)16-18-5-7-20(8-6-18)26-14-11-24-17-26/h1-8,11,14,17,22,27H,9-10,12-13,15-16H2
• InChIKey: POOADSCVNNZJSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-{[4-(1H-imidazol-1-yl)phenyl]methyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC Traditional name: 1'-{[4-(imidazol-1-yl)phenyl]methyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• Synonyms: 1'-[4-(1H-imidazol-1-yl)benzyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.476718
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.66676676
• LogD (pH = 7.4): 1.2739923
• Log P: 3.0679278
• Molar Refractivity: 118.5643 cm^3
• Polarizability: 42.305737 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: 2.76
• LOG S: -3.17
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 3