N-{2-[methyl(phenyl)amino]ethyl}-3-(pyridin-4-yl)propanamide

• ChemBase ID: 865354
• Molecular Formular: C17H21N3O
• Molecular Mass: 283.36814
• Monoisotopic Mass: 283.16846231
• SMILES: C(=O)(NCCN(c1ccccc1)C)CCc1ccncc1
• Canonical SMILES: O=C(CCc1ccncc1)NCCN(c1ccccc1)C
• InChI: InChI=1S/C17H21N3O/c1-20(16-5-3-2-4-6-16)14-13-19-17(21)8-7-15-9-11-18-12-10-15/h2-6,9-12H,7-8,13-14H2,1H3,(H,19,21)
• InChIKey: XMKCSLFRJXYMPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[methyl(phenyl)amino]ethyl}-3-(pyridin-4-yl)propanamide
• IUPAC Traditional name: N-{2-[methyl(phenyl)amino]ethyl}-3-(pyridin-4-yl)propanamide
• Synonyms: N-{2-[methyl(phenyl)amino]ethyl}-3-pyridin-4-ylpropanamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 7
• H Acceptors: 2
• H Donor: 1
• Log P: 1.69
• LOG S: -1.41
• Polar Surface Area: 45.23 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 15.772958
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.005248
• LogD (pH = 7.4): 2.1620848
• Log P: 2.1643884
• Molar Refractivity: 85.0462 cm^3
• Polarizability: 32.4271 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 7