1'-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase ID: 723318
• Molecular Formular: C21H23N3O2
• Molecular Mass: 349.42622
• Monoisotopic Mass: 349.17902699
• SMILES: C12(c3c(CC1O)cccc3)CCN(Cc1oc(c3n[nH]cc3)cc1)CC2
• Canonical SMILES: OC1Cc2c(C31CCN(CC3)Cc1ccc(o1)c1cc[nH]n1)cccc2
• InChI: InChI=1S/C21H23N3O2/c25-20-13-15-3-1-2-4-17(15)21(20)8-11-24(12-9-21)14-16-5-6-19(26-16)18-7-10-22-23-18/h1-7,10,20,25H,8-9,11-14H2,(H,22,23)
• InChIKey: SMTQRUUNXZQMTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC Traditional name: 1'-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• Synonyms: 1'-{[5-(1H-pyrazol-3-yl)-2-furyl]methyl}-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.184549
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.45889488
• LogD (pH = 7.4): 1.2198064
• Log P: 2.6222708
• Molar Refractivity: 101.3359 cm^3
• Polarizability: 39.82691 Å^3
• Polar Surface Area: 65.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.31
• LOG S: -2.71
• Polar Surface Area: 65.29 Å^2
• Rotatable Bonds: 3