N-(3-butanamidophenyl)-2-(hydroxymethyl)piperidine-1-carboxamide

• ChemBase ID: 504611
• Molecular Formular: C17H25N3O3
• Molecular Mass: 319.3987
• Monoisotopic Mass: 319.18959168
• SMILES: C(=O)(N1C(CO)CCCC1)Nc1cc(NC(=O)CCC)ccc1
• Canonical SMILES: CCCC(=O)Nc1cccc(c1)NC(=O)N1CCCCC1CO
• InChI: InChI=1S/C17H25N3O3/c1-2-6-16(22)18-13-7-5-8-14(11-13)19-17(23)20-10-4-3-9-15(20)12-21/h5,7-8,11,15,21H,2-4,6,9-10,12H2,1H3,(H,18,22)(H,19,23)
• InChIKey: PTRWELHBNDBQKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-butanamidophenyl)-2-(hydroxymethyl)piperidine-1-carboxamide
• IUPAC Traditional name: N-(3-butanamidophenyl)-2-(hydroxymethyl)piperidine-1-carboxamide
• Synonyms: N-[3-(butyrylamino)phenyl]-2-(hydroxymethyl)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.037242
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.9276088
• LogD (pH = 7.4): 1.9276079
• Log P: 1.9276088
• Molar Refractivity: 91.5865 cm^3
• Polarizability: 34.01869 Å^3
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.35
• LOG S: -2.68
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 5