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

• ChemBase ID: 619531
• Molecular Formular: C23H30N2O2
• Molecular Mass: 366.4965
• Monoisotopic Mass: 366.23072821
• SMILES: C(=O)(N1CCC(CC1)(CCc1ccccc1)CO)Nc1c(cc(cc1)C)C
• Canonical SMILES: OCC1(CCN(CC1)C(=O)Nc1ccc(cc1C)C)CCc1ccccc1
• InChI: InChI=1S/C23H30N2O2/c1-18-8-9-21(19(2)16-18)24-22(27)25-14-12-23(17-26,13-15-25)11-10-20-6-4-3-5-7-20/h3-9,16,26H,10-15,17H2,1-2H3,(H,24,27)
• InChIKey: KFRHZEQACNYQIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.967261
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.531208
• LogD (pH = 7.4): 4.531208
• Log P: 4.531208
• Molar Refractivity: 111.7109 cm^3
• Polarizability: 42.18034 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.29
• LOG S: -5.79
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 5