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

• ChemBase ID: 765265
• Molecular Formular: C23H23N3O2
• Molecular Mass: 373.44762
• Monoisotopic Mass: 373.17902699
• SMILES: N1(C(C(=O)Nc2c(Oc3cnccc3)cccc2)CCC1)Cc1ccccc1
• Canonical SMILES: O=C(C1CCCN1Cc1ccccc1)Nc1ccccc1Oc1cccnc1
• InChI: InChI=1S/C23H23N3O2/c27-23(21-12-7-15-26(21)17-18-8-2-1-3-9-18)25-20-11-4-5-13-22(20)28-19-10-6-14-24-16-19/h1-6,8-11,13-14,16,21H,7,12,15,17H2,(H,25,27)
• InChIKey: PUWLWWYTFXWPHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.79844
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7820061
• LogD (pH = 7.4): 3.4233606
• Log P: 3.7272964
• Molar Refractivity: 110.3328 cm^3
• Polarizability: 42.40648 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: 3.58
• LOG S: -3.86
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 6