N-[1-(hydroxymethyl)cyclopentyl]-4-pentanamidobenzamide

• ChemBase ID: 385063
• Molecular Formular: C18H26N2O3
• Molecular Mass: 318.41064
• Monoisotopic Mass: 318.1943427
• SMILES: C(=O)(NC1(CO)CCCC1)c1ccc(NC(=O)CCCC)cc1
• Canonical SMILES: CCCCC(=O)Nc1ccc(cc1)C(=O)NC1(CO)CCCC1
• InChI: InChI=1S/C18H26N2O3/c1-2-3-6-16(22)19-15-9-7-14(8-10-15)17(23)20-18(13-21)11-4-5-12-18/h7-10,21H,2-6,11-13H2,1H3,(H,19,22)(H,20,23)
• InChIKey: CMZSSSDRSJFUIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(hydroxymethyl)cyclopentyl]-4-pentanamidobenzamide
• IUPAC Traditional name: N-[1-(hydroxymethyl)cyclopentyl]-4-pentanamidobenzamide
• Synonyms: N-[1-(hydroxymethyl)cyclopentyl]-4-(pentanoylamino)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.5657625
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.463314
• LogD (pH = 7.4): 2.463314
• Log P: 2.4633143
• Molar Refractivity: 91.3201 cm^3
• Polarizability: 34.509003 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.66
• LOG S: -3.79
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 7