3-{2-[2-hydroxy-3-(piperidin-1-yl)propoxy]phenyl}-N-methylbenzamide

• ChemBase ID: 498450
• Molecular Formular: C22H28N2O3
• Molecular Mass: 368.46932
• Monoisotopic Mass: 368.20999277
• SMILES: C(=O)(c1cc(c2c(OCC(CN3CCCCC3)O)cccc2)ccc1)NC
• Canonical SMILES: CNC(=O)c1cccc(c1)c1ccccc1OCC(CN1CCCCC1)O
• InChI: InChI=1S/C22H28N2O3/c1-23-22(26)18-9-7-8-17(14-18)20-10-3-4-11-21(20)27-16-19(25)15-24-12-5-2-6-13-24/h3-4,7-11,14,19,25H,2,5-6,12-13,15-16H2,1H3,(H,23,26)
• InChIKey: KQQZXCWFNZLZFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[2-hydroxy-3-(piperidin-1-yl)propoxy]phenyl}-N-methylbenzamide
• IUPAC Traditional name: 3-{2-[2-hydroxy-3-(piperidin-1-yl)propoxy]phenyl}-N-methylbenzamide
• Synonyms: 2'-(2-hydroxy-3-piperidin-1-ylpropoxy)-N-methylbiphenyl-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.024261
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.39082953
• LogD (pH = 7.4): 1.2319622
• Log P: 2.775792
• Molar Refractivity: 107.7561 cm^3
• Polarizability: 42.79192 Å^3
• Polar Surface Area: 61.8 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: 3.24
• LOG S: -4.65
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 7