(2R,3R)-3-[4-(4-methoxybutyl)piperazin-1-yl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase ID: 512683
• Molecular Formular: C22H35N3O2
• Molecular Mass: 373.5322
• Monoisotopic Mass: 373.27292738
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N1CCN(CC1)CCCCOC)O)CCNCC2
• Canonical SMILES: COCCCCN1CCN(CC1)[C@@H]1c2ccccc2C2([C@H]1O)CCNCC2
• InChI: InChI=1S/C22H35N3O2/c1-27-17-5-4-12-24-13-15-25(16-14-24)20-18-6-2-3-7-19(18)22(21(20)26)8-10-23-11-9-22/h2-3,6-7,20-21,23,26H,4-5,8-17H2,1H3/t20-,21+/m1/s1
• InChIKey: VDPUGHRMEICOQR-RTWAWAEBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R)-3-[4-(4-methoxybutyl)piperazin-1-yl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC Traditional name: (2R,3R)-3-[4-(4-methoxybutyl)piperazin-1-yl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• Synonyms: (2R*,3R*)-3-[4-(4-methoxybutyl)-1-piperazinyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.904546
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.8514056
• LogD (pH = 7.4): -2.2081482
• Log P: 1.3644592
• Molar Refractivity: 110.2465 cm^3
• Polarizability: 43.421867 Å^3
• Polar Surface Area: 47.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.42
• LOG S: -2.13
• Polar Surface Area: 47.97 Å^2
• Rotatable Bonds: 6