2-hydroxy-N-({1-[1-(2-methylphenyl)piperidin-4-yl]piperidin-3-yl}methyl)acetamide

• ChemBase ID: 778975
• Molecular Formular: C20H31N3O2
• Molecular Mass: 345.47904
• Monoisotopic Mass: 345.24162725
• SMILES: N1(C2CCN(c3c(C)cccc3)CC2)CC(CNC(=O)CO)CCC1
• Canonical SMILES: OCC(=O)NCC1CCCN(C1)C1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C20H31N3O2/c1-16-5-2-3-7-19(16)22-11-8-18(9-12-22)23-10-4-6-17(14-23)13-21-20(25)15-24/h2-3,5,7,17-18,24H,4,6,8-15H2,1H3,(H,21,25)
• InChIKey: FGLZXCWUXYMVIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-N-({1-[1-(2-methylphenyl)piperidin-4-yl]piperidin-3-yl}methyl)acetamide
• IUPAC Traditional name: 2-hydroxy-N-({1-[1-(2-methylphenyl)piperidin-4-yl]piperidin-3-yl}methyl)acetamide
• Synonyms: 2-hydroxy-N-{[1'-(2-methylphenyl)-1,4'-bipiperidin-3-yl]methyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.635745
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.0765996
• LogD (pH = 7.4): -0.83155674
• Log P: 1.336451
• Molar Refractivity: 102.2259 cm^3
• Polarizability: 39.069958 Å^3
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.94
• LOG S: -3.38
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 5