N-(2,4-dimethylphenyl)-4-(hydroxymethyl)-4-(2-phenoxyethyl)piperidine-1-carboxamide

• ChemBase ID: 658553
• Molecular Formular: C23H30N2O3
• Molecular Mass: 382.4959
• Monoisotopic Mass: 382.22564283
• SMILES: C(=O)(N1CCC(CC1)(CO)CCOc1ccccc1)Nc1c(cc(cc1)C)C
• Canonical SMILES: OCC1(CCOc2ccccc2)CCN(CC1)C(=O)Nc1ccc(cc1C)C
• InChI: InChI=1S/C23H30N2O3/c1-18-8-9-21(19(2)16-18)24-22(27)25-13-10-23(17-26,11-14-25)12-15-28-20-6-4-3-5-7-20/h3-9,16,26H,10-15,17H2,1-2H3,(H,24,27)
• InChIKey: PXGSCEAKDQTSBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,4-dimethylphenyl)-4-(hydroxymethyl)-4-(2-phenoxyethyl)piperidine-1-carboxamide
• IUPAC Traditional name: N-(2,4-dimethylphenyl)-4-(hydroxymethyl)-4-(2-phenoxyethyl)piperidine-1-carboxamide
• Synonyms: N-(2,4-dimethylphenyl)-4-(hydroxymethyl)-4-(2-phenoxyethyl)-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.9670105
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.8503084
• LogD (pH = 7.4): 3.8503084
• Log P: 3.8503084
• Molar Refractivity: 113.2035 cm^3
• Polarizability: 42.925217 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.71
• LOG S: -5.59
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 6