3-{[1-(3-cyano-2-methoxypyridin-4-yl)pyrrolidin-3-yl]methyl}benzamide

• ChemBase ID: 711791
• Molecular Formular: C19H20N4O2
• Molecular Mass: 336.3877
• Monoisotopic Mass: 336.1586259
• SMILES: c1(c(N2CC(Cc3cc(C(=O)N)ccc3)CC2)ccnc1OC)C#N
• Canonical SMILES: COc1nccc(c1C#N)N1CCC(C1)Cc1cccc(c1)C(=O)N
• InChI: InChI=1S/C19H20N4O2/c1-25-19-16(11-20)17(5-7-22-19)23-8-6-14(12-23)9-13-3-2-4-15(10-13)18(21)24/h2-5,7,10,14H,6,8-9,12H2,1H3,(H2,21,24)
• InChIKey: QIKABIFOELMMJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[1-(3-cyano-2-methoxypyridin-4-yl)pyrrolidin-3-yl]methyl}benzamide
• IUPAC Traditional name: 3-{[1-(3-cyano-2-methoxypyridin-4-yl)pyrrolidin-3-yl]methyl}benzamide
• Synonyms: 3-{[1-(3-cyano-2-methoxy-4-pyridinyl)-3-pyrrolidinyl]methyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.607174
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.354226
• LogD (pH = 7.4): 2.356257
• Log P: 2.356283
• Molar Refractivity: 96.615 cm^3
• Polarizability: 35.755745 Å^3
• Polar Surface Area: 92.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.79
• LOG S: -4.3
• Polar Surface Area: 92.24 Å^2
• Rotatable Bonds: 5