2-{[methyl({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)amino]methyl}phenol

• ChemBase ID: 757267
• Molecular Formular: C20H28N2O2
• Molecular Mass: 328.44852
• Monoisotopic Mass: 328.21507815
• SMILES: c1(oc(cc1)C)CN1CCC(CN(Cc2c(O)cccc2)C)CC1
• Canonical SMILES: CN(Cc1ccccc1O)CC1CCN(CC1)Cc1ccc(o1)C
• InChI: InChI=1S/C20H28N2O2/c1-16-7-8-19(24-16)15-22-11-9-17(10-12-22)13-21(2)14-18-5-3-4-6-20(18)23/h3-8,17,23H,9-15H2,1-2H3
• InChIKey: KEOGDGYGUNNEJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[methyl({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)amino]methyl}phenol
• IUPAC Traditional name: 2-{[methyl({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)amino]methyl}phenol
• Synonyms: 2-{[methyl({1-[(5-methyl-2-furyl)methyl]-4-piperidinyl}methyl)amino]methyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.791086
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.2266881
• LogD (pH = 7.4): -0.15482126
• Log P: 1.6638869
• Molar Refractivity: 99.0039 cm^3
• Polarizability: 38.058254 Å^3
• Polar Surface Area: 39.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.4
• LOG S: -2.52
• Polar Surface Area: 39.85 Å^2
• Rotatable Bonds: 6