N1-[2-chloro-5-(pyrrolidine-1-carbonyl)phenyl]piperidine-1,3-dicarboxamide

• ChemBase ID: 690394
• Molecular Formular: C18H23ClN4O3
• Molecular Mass: 378.85322
• Monoisotopic Mass: 378.1458683
• SMILES: C(=O)(N1CC(C(=O)N)CCC1)Nc1cc(C(=O)N2CCCC2)ccc1Cl
• Canonical SMILES: NC(=O)C1CCCN(C1)C(=O)Nc1cc(ccc1Cl)C(=O)N1CCCC1
• InChI: InChI=1S/C18H23ClN4O3/c19-14-6-5-12(17(25)22-7-1-2-8-22)10-15(14)21-18(26)23-9-3-4-13(11-23)16(20)24/h5-6,10,13H,1-4,7-9,11H2,(H2,20,24)(H,21,26)
• InChIKey: WCPXTPJLGGQYAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N1-[2-chloro-5-(pyrrolidine-1-carbonyl)phenyl]piperidine-1,3-dicarboxamide
• IUPAC Traditional name: N1-[2-chloro-5-(pyrrolidine-1-carbonyl)phenyl]piperidine-1,3-dicarboxamide
• Synonyms: N~1~-[2-chloro-5-(pyrrolidin-1-ylcarbonyl)phenyl]piperidine-1,3-dicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.908865
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0546726
• LogD (pH = 7.4): 1.0546601
• Log P: 1.0546728
• Molar Refractivity: 100.6588 cm^3
• Polarizability: 37.47327 Å^3
• Polar Surface Area: 95.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.32
• LOG S: -3.0
• Polar Surface Area: 95.74 Å^2
• Rotatable Bonds: 3