3-(1-methylpiperidin-3-yl)-N-[3-(pyridin-2-yl)propyl]propanamide

• ChemBase ID: 520004
• Molecular Formular: C17H27N3O
• Molecular Mass: 289.41578
• Monoisotopic Mass: 289.2154125
• SMILES: N1(CC(CCC(=O)NCCCc2ncccc2)CCC1)C
• Canonical SMILES: CN1CCCC(C1)CCC(=O)NCCCc1ccccn1
• InChI: InChI=1S/C17H27N3O/c1-20-13-5-6-15(14-20)9-10-17(21)19-12-4-8-16-7-2-3-11-18-16/h2-3,7,11,15H,4-6,8-10,12-14H2,1H3,(H,19,21)
• InChIKey: BHDAVZLRPPPUGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-methylpiperidin-3-yl)-N-[3-(pyridin-2-yl)propyl]propanamide
• IUPAC Traditional name: 3-(1-methylpiperidin-3-yl)-N-[3-(pyridin-2-yl)propyl]propanamide
• Synonyms: 3-(1-methyl-3-piperidinyl)-N-[3-(2-pyridinyl)propyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.919222
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7859752
• LogD (pH = 7.4): -0.19016524
• Log P: 1.5050839
• Molar Refractivity: 85.5759 cm^3
• Polarizability: 33.537792 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.31
• LOG S: -1.13
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 7