{4-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1-methylpiperazin-2-yl}methanol

• ChemBase ID: 692587
• Molecular Formular: C17H26N2O2
• Molecular Mass: 290.40054
• Monoisotopic Mass: 290.19942808
• SMILES: c1(c(cc2c(c1)CCC2)OC)CN1CC(N(CC1)C)CO
• Canonical SMILES: OCC1CN(CCN1C)Cc1cc2CCCc2cc1OC
• InChI: InChI=1S/C17H26N2O2/c1-18-6-7-19(11-16(18)12-20)10-15-8-13-4-3-5-14(13)9-17(15)21-2/h8-9,16,20H,3-7,10-12H2,1-2H3
• InChIKey: CEBLAKLSOSYIJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1-methylpiperazin-2-yl}methanol
• IUPAC Traditional name: {4-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1-methylpiperazin-2-yl}methanol
• Synonyms: {4-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1-methylpiperazin-2-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.072546
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.50669163
• LogD (pH = 7.4): 1.2600665
• Log P: 1.9814415
• Molar Refractivity: 85.9577 cm^3
• Polarizability: 33.318226 Å^3
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.94
• LOG S: -1.97
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 4