1-{2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl}-3-(piperazin-1-yl)propan-1-one

• ChemBase ID: 671790
• Molecular Formular: C20H29N3O2
• Molecular Mass: 343.46316
• Monoisotopic Mass: 343.22597718
• SMILES: C12(c3c(CC1O)cccc3)CCN(C(=O)CCN1CCNCC1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)C(O)Cc1c2cccc1)CCN1CCNCC1
• InChI: InChI=1S/C20H29N3O2/c24-18-15-16-3-1-2-4-17(16)20(18)6-11-23(12-7-20)19(25)5-10-22-13-8-21-9-14-22/h1-4,18,21,24H,5-15H2
• InChIKey: LSVYJJAMYZOHLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl}-3-(piperazin-1-yl)propan-1-one
• IUPAC Traditional name: 1-{2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl}-3-(piperazin-1-yl)propan-1-one
• Synonyms: 1'-[3-(1-piperazinyl)propanoyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.4843
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.8532171
• LogD (pH = 7.4): -1.5037751
• Log P: 0.3997674
• Molar Refractivity: 99.1583 cm^3
• Polarizability: 38.723103 Å^3
• Polar Surface Area: 55.81 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: 1.54
• LOG S: -3.02
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 3