3-{1-[2-(pyridin-3-yl)acetyl]piperidin-3-yl}propanamide

• ChemBase ID: 834354
• Molecular Formular: C15H21N3O2
• Molecular Mass: 275.34614
• Monoisotopic Mass: 275.16337693
• SMILES: N1(C(=O)Cc2cnccc2)CC(CCC(=O)N)CCC1
• Canonical SMILES: NC(=O)CCC1CCCN(C1)C(=O)Cc1cccnc1
• InChI: InChI=1S/C15H21N3O2/c16-14(19)6-5-12-4-2-8-18(11-12)15(20)9-13-3-1-7-17-10-13/h1,3,7,10,12H,2,4-6,8-9,11H2,(H2,16,19)
• InChIKey: RQISFWPHIMLAFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[2-(pyridin-3-yl)acetyl]piperidin-3-yl}propanamide
• IUPAC Traditional name: 3-{1-[2-(pyridin-3-yl)acetyl]piperidin-3-yl}propanamide
• Synonyms: 3-[1-(3-pyridinylacetyl)-3-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.153963
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.07001101
• LogD (pH = 7.4): 0.009876246
• Log P: 0.011023105
• Molar Refractivity: 76.1275 cm^3
• Polarizability: 29.537956 Å^3
• Polar Surface Area: 76.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.93
• LOG S: -1.34
• Polar Surface Area: 76.29 Å^2
• Rotatable Bonds: 5