methyl 1-({3-[(pyridin-4-yl)carbamoyl]phenyl}methyl)pyrrolidine-2-carboxylate

• ChemBase ID: 710308
• Molecular Formular: C19H21N3O3
• Molecular Mass: 339.38834
• Monoisotopic Mass: 339.15829155
• SMILES: N1(C(C(=O)OC)CCC1)Cc1cc(C(=O)Nc2ccncc2)ccc1
• Canonical SMILES: COC(=O)C1CCCN1Cc1cccc(c1)C(=O)Nc1ccncc1
• InChI: InChI=1S/C19H21N3O3/c1-25-19(24)17-6-3-11-22(17)13-14-4-2-5-15(12-14)18(23)21-16-7-9-20-10-8-16/h2,4-5,7-10,12,17H,3,6,11,13H2,1H3,(H,20,21,23)
• InChIKey: QUMPZZTWXRVZFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-({3-[(pyridin-4-yl)carbamoyl]phenyl}methyl)pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl 1-({3-[(pyridin-4-yl)carbamoyl]phenyl}methyl)pyrrolidine-2-carboxylate
• Synonyms: methyl 1-{3-[(pyridin-4-ylamino)carbonyl]benzyl}pyrrolidine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.097966
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9573264
• LogD (pH = 7.4): 1.9985262
• Log P: 2.030486
• Molar Refractivity: 96.1173 cm^3
• Polarizability: 36.488037 Å^3
• Polar Surface Area: 71.53 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: 2.41
• LOG S: -3.73
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 6