N-{3-[2-(pyridin-2-yl)pyrrolidine-1-carbonyl]phenyl}propanamide

• ChemBase ID: 364190
• Molecular Formular: C19H21N3O2
• Molecular Mass: 323.38894
• Monoisotopic Mass: 323.16337693
• SMILES: N1(C(=O)c2cc(NC(=O)CC)ccc2)C(c2ncccc2)CCC1
• Canonical SMILES: CCC(=O)Nc1cccc(c1)C(=O)N1CCCC1c1ccccn1
• InChI: InChI=1S/C19H21N3O2/c1-2-18(23)21-15-8-5-7-14(13-15)19(24)22-12-6-10-17(22)16-9-3-4-11-20-16/h3-5,7-9,11,13,17H,2,6,10,12H2,1H3,(H,21,23)
• InChIKey: ZUEXYKKQIVVRFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[2-(pyridin-2-yl)pyrrolidine-1-carbonyl]phenyl}propanamide
• IUPAC Traditional name: N-{3-[2-(pyridin-2-yl)pyrrolidine-1-carbonyl]phenyl}propanamide
• Synonyms: N-{3-[(2-pyridin-2-ylpyrrolidin-1-yl)carbonyl]phenyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.8389015
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4012482
• LogD (pH = 7.4): 2.415328
• Log P: 2.415511
• Molar Refractivity: 93.6395 cm^3
• Polarizability: 35.209217 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.94
• LOG S: -1.91
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 4