1-{4-[(4-ethylpyridin-2-yl)amino]piperidin-1-yl}ethan-1-one

• ChemBase ID: 326424
• Molecular Formular: C14H21N3O
• Molecular Mass: 247.33604
• Monoisotopic Mass: 247.16846231
• SMILES: N1(C(=O)C)CCC(Nc2nccc(c2)CC)CC1
• Canonical SMILES: CCc1ccnc(c1)NC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C14H21N3O/c1-3-12-4-7-15-14(10-12)16-13-5-8-17(9-6-13)11(2)18/h4,7,10,13H,3,5-6,8-9H2,1-2H3,(H,15,16)
• InChIKey: NHAUSDNCOFFNIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(4-ethylpyridin-2-yl)amino]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 1-{4-[(4-ethylpyridin-2-yl)amino]piperidin-1-yl}ethanone
• Synonyms: N-(1-acetyl-4-piperidinyl)-4-ethyl-2-pyridinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.28777555
• LogD (pH = 7.4): 0.7939202
• Log P: 1.0344995
• Molar Refractivity: 73.7729 cm^3
• Polarizability: 27.542704 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 0.8
• LOG S: -1.69
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 3