3-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)-N-[1-(pyrazin-2-yl)piperidin-3-yl]propanamide

• ChemBase ID: 319756
• Molecular Formular: C19H22N6O2
• Molecular Mass: 366.41698
• Monoisotopic Mass: 366.18042397
• SMILES: c1(=O)n(c2c([nH]1)cccc2)CCC(=O)NC1CN(c2nccnc2)CCC1
• Canonical SMILES: O=C(NC1CCCN(C1)c1cnccn1)CCn1c(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C19H22N6O2/c26-18(7-11-25-16-6-2-1-5-15(16)23-19(25)27)22-14-4-3-10-24(13-14)17-12-20-8-9-21-17/h1-2,5-6,8-9,12,14H,3-4,7,10-11,13H2,(H,22,26)(H,23,27)
• InChIKey: YAFJFQWSDRBJOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)-N-[1-(pyrazin-2-yl)piperidin-3-yl]propanamide
• IUPAC Traditional name: 3-(2-oxo-3H-1,3-benzodiazol-1-yl)-N-[1-(pyrazin-2-yl)piperidin-3-yl]propanamide
• Synonyms: 3-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)-N-(1-pyrazin-2-ylpiperidin-3-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.909749
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.8564702
• LogD (pH = 7.4): 0.8565775
• Log P: 0.8565802
• Molar Refractivity: 102.3421 cm^3
• Polarizability: 37.94163 Å^3
• Polar Surface Area: 90.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.36
• LOG S: -3.03
• Polar Surface Area: 95.91 Å^2
• Rotatable Bonds: 5