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

• ChemBase ID: 463550
• Molecular Formular: C22H22N4O2
• Molecular Mass: 374.43568
• Monoisotopic Mass: 374.17427596
• SMILES: N1(C(C(=O)Nc2c(Oc3cnccc3)cccc2)CCC1)Cc1ncccc1
• Canonical SMILES: O=C(C1CCCN1Cc1ccccn1)Nc1ccccc1Oc1cccnc1
• InChI: InChI=1S/C22H22N4O2/c27-22(20-10-6-14-26(20)16-17-7-3-4-13-24-17)25-19-9-1-2-11-21(19)28-18-8-5-12-23-15-18/h1-5,7-9,11-13,15,20H,6,10,14,16H2,(H,25,27)
• InChIKey: RMOLDVWTJDWTBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.798214
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.913415
• LogD (pH = 7.4): 2.572835
• Log P: 2.5910957
• Molar Refractivity: 107.6537 cm^3
• Polarizability: 41.496597 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.08
• LOG S: -3.37
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 6