N-[phenyl(pyridin-4-yl)methyl]-2-(1-propylpiperidin-4-yl)acetamide

• ChemBase ID: 456431
• Molecular Formular: C22H29N3O
• Molecular Mass: 351.48516
• Monoisotopic Mass: 351.23106256
• SMILES: N(C(=O)CC1CCN(CC1)CCC)C(c1ccncc1)c1ccccc1
• Canonical SMILES: CCCN1CCC(CC1)CC(=O)NC(c1ccncc1)c1ccccc1
• InChI: InChI=1S/C22H29N3O/c1-2-14-25-15-10-18(11-16-25)17-21(26)24-22(19-6-4-3-5-7-19)20-8-12-23-13-9-20/h3-9,12-13,18,22H,2,10-11,14-17H2,1H3,(H,24,26)
• InChIKey: ZVCJPUXRISFLNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[phenyl(pyridin-4-yl)methyl]-2-(1-propylpiperidin-4-yl)acetamide
• IUPAC Traditional name: N-[phenyl(pyridin-4-yl)methyl]-2-(1-propylpiperidin-4-yl)acetamide
• Synonyms: N-[phenyl(4-pyridinyl)methyl]-2-(1-propyl-4-piperidinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.483076
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.40782672
• LogD (pH = 7.4): 1.0949897
• Log P: 3.0389862
• Molar Refractivity: 105.6751 cm^3
• Polarizability: 41.303455 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: 2.93
• LOG S: -2.96
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 7