4-benzyl-N-(3,4-dimethylphenyl)-4-(hydroxymethyl)piperidine-1-carboxamide

• ChemBase ID: 541071
• Molecular Formular: C22H28N2O2
• Molecular Mass: 352.46992
• Monoisotopic Mass: 352.21507815
• SMILES: C(=O)(N1CCC(Cc2ccccc2)(CC1)CO)Nc1cc(c(cc1)C)C
• Canonical SMILES: OCC1(CCN(CC1)C(=O)Nc1ccc(c(c1)C)C)Cc1ccccc1
• InChI: InChI=1S/C22H28N2O2/c1-17-8-9-20(14-18(17)2)23-21(26)24-12-10-22(16-25,11-13-24)15-19-6-4-3-5-7-19/h3-9,14,25H,10-13,15-16H2,1-2H3,(H,23,26)
• InChIKey: RCLUNRPJUWWUCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-N-(3,4-dimethylphenyl)-4-(hydroxymethyl)piperidine-1-carboxamide
• IUPAC Traditional name: 4-benzyl-N-(3,4-dimethylphenyl)-4-(hydroxymethyl)piperidine-1-carboxamide
• Synonyms: 4-benzyl-N-(3,4-dimethylphenyl)-4-(hydroxymethyl)-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.782372
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.0866394
• LogD (pH = 7.4): 4.0866394
• Log P: 4.0866394
• Molar Refractivity: 107.1099 cm^3
• Polarizability: 40.335194 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.27
• LOG S: -5.09
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 4