1-propyl-N-[2-(pyridin-3-yloxy)phenyl]pyrrolidine-2-carboxamide

• ChemBase ID: 785005
• Molecular Formular: C19H23N3O2
• Molecular Mass: 325.40482
• Monoisotopic Mass: 325.17902699
• SMILES: C(=O)(Nc1c(Oc2cnccc2)cccc1)C1N(CCC1)CCC
• Canonical SMILES: CCCN1CCCC1C(=O)Nc1ccccc1Oc1cccnc1
• InChI: InChI=1S/C19H23N3O2/c1-2-12-22-13-6-9-17(22)19(23)21-16-8-3-4-10-18(16)24-15-7-5-11-20-14-15/h3-5,7-8,10-11,14,17H,2,6,9,12-13H2,1H3,(H,21,23)
• InChIKey: LBTXHJRBGZRJSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-propyl-N-[2-(pyridin-3-yloxy)phenyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: 1-propyl-N-[2-(pyridin-3-yloxy)phenyl]pyrrolidine-2-carboxamide
• Synonyms: 1-propyl-N-[2-(3-pyridinyloxy)phenyl]prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.798874
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6976877
• LogD (pH = 7.4): 2.4350448
• Log P: 2.8821535
• Molar Refractivity: 94.9928 cm^3
• Polarizability: 36.48588 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.92
• LOG S: -3.04
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 4