3-({1-[3-(2-oxo-1,2-dihydropyridin-1-yl)propanoyl]pyrrolidin-3-yl}methyl)benzamide

• ChemBase ID: 517981
• Molecular Formular: C20H23N3O3
• Molecular Mass: 353.41492
• Monoisotopic Mass: 353.17394161
• SMILES: N1(C(=O)CCn2c(=O)cccc2)CC(Cc2cc(C(=O)N)ccc2)CC1
• Canonical SMILES: O=C(N1CCC(C1)Cc1cccc(c1)C(=O)N)CCn1ccccc1=O
• InChI: InChI=1S/C20H23N3O3/c21-20(26)17-5-3-4-15(13-17)12-16-7-10-23(14-16)19(25)8-11-22-9-2-1-6-18(22)24/h1-6,9,13,16H,7-8,10-12,14H2,(H2,21,26)
• InChIKey: HKTCUTXXKHTYHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({1-[3-(2-oxo-1,2-dihydropyridin-1-yl)propanoyl]pyrrolidin-3-yl}methyl)benzamide
• IUPAC Traditional name: 3-({1-[3-(2-oxopyridin-1-yl)propanoyl]pyrrolidin-3-yl}methyl)benzamide
• Synonyms: 3-({1-[3-(2-oxo-1(2H)-pyridinyl)propanoyl]-3-pyrrolidinyl}methyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.491277
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.795726
• LogD (pH = 7.4): 0.7957268
• Log P: 0.7957268
• Molar Refractivity: 101.1286 cm^3
• Polarizability: 37.584335 Å^3
• Polar Surface Area: 83.71 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: 0.62
• LOG S: -2.31
• Polar Surface Area: 85.4 Å^2
• Rotatable Bonds: 6