4-benzyl-N-(5-chloro-2-methoxyphenyl)-4-(hydroxymethyl)piperidine-1-carboxamide

• ChemBase ID: 350471
• Molecular Formular: C21H25ClN2O3
• Molecular Mass: 388.8878
• Monoisotopic Mass: 388.15537035
• SMILES: C(=O)(N1CCC(Cc2ccccc2)(CC1)CO)Nc1cc(ccc1OC)Cl
• Canonical SMILES: OCC1(CCN(CC1)C(=O)Nc1cc(Cl)ccc1OC)Cc1ccccc1
• InChI: InChI=1S/C21H25ClN2O3/c1-27-19-8-7-17(22)13-18(19)23-20(26)24-11-9-21(15-25,10-12-24)14-16-5-3-2-4-6-16/h2-8,13,25H,9-12,14-15H2,1H3,(H,23,26)
• InChIKey: CHYODUWJYXSTCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-N-(5-chloro-2-methoxyphenyl)-4-(hydroxymethyl)piperidine-1-carboxamide
• IUPAC Traditional name: 4-benzyl-N-(5-chloro-2-methoxyphenyl)-4-(hydroxymethyl)piperidine-1-carboxamide
• Synonyms: 4-benzyl-N-(5-chloro-2-methoxyphenyl)-4-(hydroxymethyl)-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.704426
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.5061698
• LogD (pH = 7.4): 3.5061495
• Log P: 3.50617
• Molar Refractivity: 108.2955 cm^3
• Polarizability: 41.18815 Å^3
• Polar Surface Area: 61.8 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: 3.36
• LOG S: -4.81
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 4