{1-[2-(3,4-dimethylphenoxy)ethyl]-3-(2-methoxyethyl)piperidin-3-yl}methanol

• ChemBase ID: 526095
• Molecular Formular: C19H31NO3
• Molecular Mass: 321.45434
• Monoisotopic Mass: 321.23039386
• SMILES: N1(CC(CO)(CCC1)CCOC)CCOc1cc(c(cc1)C)C
• Canonical SMILES: COCCC1(CO)CCCN(C1)CCOc1ccc(c(c1)C)C
• InChI: InChI=1S/C19H31NO3/c1-16-5-6-18(13-17(16)2)23-12-10-20-9-4-7-19(14-20,15-21)8-11-22-3/h5-6,13,21H,4,7-12,14-15H2,1-3H3
• InChIKey: JMFHDCHOCZPHGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[2-(3,4-dimethylphenoxy)ethyl]-3-(2-methoxyethyl)piperidin-3-yl}methanol
• IUPAC Traditional name: {1-[2-(3,4-dimethylphenoxy)ethyl]-3-(2-methoxyethyl)piperidin-3-yl}methanol
• Synonyms: [1-[2-(3,4-dimethylphenoxy)ethyl]-3-(2-methoxyethyl)-3-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): -0.19016355
• LogD (pH = 7.4): 1.5195299
• Log P: 2.824647
• Molar Refractivity: 94.69 cm^3
• Polarizability: 36.900494 Å^3
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 15.06731
• H Acceptors: 4
• H Donor: 1

供应商提供(Chembridge)

• Log P: 2.89
• LOG S: -3.0
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 8
• H Acceptors: 4
• H Donor: 1