N-[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]-2-propylpyridine-4-carboxamide

• ChemBase ID: 749572
• Molecular Formular: C22H27N3O2
• Molecular Mass: 365.46868
• Monoisotopic Mass: 365.21032712
• SMILES: C1(=O)N(CC(C1)NC(=O)c1cc(ncc1)CCC)CCCc1ccccc1
• Canonical SMILES: CCCc1nccc(c1)C(=O)NC1CC(=O)N(C1)CCCc1ccccc1
• InChI: InChI=1S/C22H27N3O2/c1-2-7-19-14-18(11-12-23-19)22(27)24-20-15-21(26)25(16-20)13-6-10-17-8-4-3-5-9-17/h3-5,8-9,11-12,14,20H,2,6-7,10,13,15-16H2,1H3,(H,24,27)
• InChIKey: BWWCPTOJZVIFOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]-2-propylpyridine-4-carboxamide
• IUPAC Traditional name: N-[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]-2-propylpyridine-4-carboxamide
• Synonyms: N-[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]-2-propylisonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.353038
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7976432
• LogD (pH = 7.4): 2.8075867
• Log P: 2.8077152
• Molar Refractivity: 105.765 cm^3
• Polarizability: 40.674 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.97
• LOG S: -4.4
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 8