1-{1-[(2-aminopyridin-3-yl)methyl]piperidin-3-yl}-3-phenylpropan-1-one

• ChemBase ID: 397778
• Molecular Formular: C20H25N3O
• Molecular Mass: 323.432
• Monoisotopic Mass: 323.19976244
• SMILES: c1(c(nccc1)N)CN1CC(C(=O)CCc2ccccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1cccnc1N)CCc1ccccc1
• InChI: InChI=1S/C20H25N3O/c21-20-18(8-4-12-22-20)15-23-13-5-9-17(14-23)19(24)11-10-16-6-2-1-3-7-16/h1-4,6-8,12,17H,5,9-11,13-15H2,(H2,21,22)
• InChIKey: ORPUIPHQSIMKPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[(2-aminopyridin-3-yl)methyl]piperidin-3-yl}-3-phenylpropan-1-one
• IUPAC Traditional name: 1-{1-[(2-aminopyridin-3-yl)methyl]piperidin-3-yl}-3-phenylpropan-1-one
• Synonyms: 1-{1-[(2-amino-3-pyridinyl)methyl]-3-piperidinyl}-3-phenyl-1-propanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.964966
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.94353426
• LogD (pH = 7.4): 2.7206037
• Log P: 3.3000538
• Molar Refractivity: 98.5596 cm^3
• Polarizability: 37.62252 Å^3
• Polar Surface Area: 59.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.2
• LOG S: -2.43
• Polar Surface Area: 59.22 Å^2
• Rotatable Bonds: 6