3-propanamido-N-[3-(pyridin-4-yl)propyl]benzamide

• ChemBase ID: 559529
• Molecular Formular: C18H21N3O2
• Molecular Mass: 311.37824
• Monoisotopic Mass: 311.16337693
• SMILES: C(=O)(c1cc(NC(=O)CC)ccc1)NCCCc1ccncc1
• Canonical SMILES: CCC(=O)Nc1cccc(c1)C(=O)NCCCc1ccncc1
• InChI: InChI=1S/C18H21N3O2/c1-2-17(22)21-16-7-3-6-15(13-16)18(23)20-10-4-5-14-8-11-19-12-9-14/h3,6-9,11-13H,2,4-5,10H2,1H3,(H,20,23)(H,21,22)
• InChIKey: ZZRQARZQHOIFJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-propanamido-N-[3-(pyridin-4-yl)propyl]benzamide
• IUPAC Traditional name: 3-propanamido-N-[3-(pyridin-4-yl)propyl]benzamide
• Synonyms: 3-(propionylamino)-N-(3-pyridin-4-ylpropyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.783983
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1091385
• LogD (pH = 7.4): 2.2240953
• Log P: 2.225839
• Molar Refractivity: 91.3347 cm^3
• Polarizability: 34.097473 Å^3
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.68
• LOG S: -1.61
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 7