[5-({[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]amino}methyl)-2-(propan-2-yloxy)phenyl]methanol

• ChemBase ID: 703334
• Molecular Formular: C25H34N2O2
• Molecular Mass: 394.54966
• Monoisotopic Mass: 394.26202834
• SMILES: N1(C2Cc3c(C2)cccc3)CC(NCc2cc(c(OC(C)C)cc2)CO)CCC1
• Canonical SMILES: OCc1cc(CNC2CCCN(C2)C2Cc3c(C2)cccc3)ccc1OC(C)C
• InChI: InChI=1S/C25H34N2O2/c1-18(2)29-25-10-9-19(12-22(25)17-28)15-26-23-8-5-11-27(16-23)24-13-20-6-3-4-7-21(20)14-24/h3-4,6-7,9-10,12,18,23-24,26,28H,5,8,11,13-17H2,1-2H3
• InChIKey: XIACYTWWKANMKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-({[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]amino}methyl)-2-(propan-2-yloxy)phenyl]methanol
• IUPAC Traditional name: [5-({[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]amino}methyl)-2-isopropoxyphenyl]methanol
• Synonyms: [5-({[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]amino}methyl)-2-isopropoxyphenyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.671866
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.41175744
• LogD (pH = 7.4): 1.8292456
• Log P: 3.9769557
• Molar Refractivity: 119.3302 cm^3
• Polarizability: 46.61851 Å^3
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.94
• LOG S: -4.37
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 6