4-[(3-propoxypiperidin-1-yl)methyl]benzene-1,2-diol

• ChemBase ID: 662057
• Molecular Formular: C15H23NO3
• Molecular Mass: 265.34802
• Monoisotopic Mass: 265.1677936
• SMILES: N1(Cc2cc(c(cc2)O)O)CC(OCCC)CCC1
• Canonical SMILES: CCCOC1CCCN(C1)Cc1ccc(c(c1)O)O
• InChI: InChI=1S/C15H23NO3/c1-2-8-19-13-4-3-7-16(11-13)10-12-5-6-14(17)15(18)9-12/h5-6,9,13,17-18H,2-4,7-8,10-11H2,1H3
• InChIKey: BXOSKHWKJMSSMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3-propoxypiperidin-1-yl)methyl]benzene-1,2-diol
• IUPAC Traditional name: 4-[(3-propoxypiperidin-1-yl)methyl]benzene-1,2-diol
• Synonyms: 4-[(3-propoxypiperidin-1-yl)methyl]benzene-1,2-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.275046
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.28541884
• LogD (pH = 7.4): 2.0186644
• Log P: 2.3823786
• Molar Refractivity: 76.0898 cm^3
• Polarizability: 29.596432 Å^3
• Polar Surface Area: 52.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.6
• LOG S: -0.91
• Polar Surface Area: 52.93 Å^2
• Rotatable Bonds: 5