2-{2-[1-(isoquinoline-3-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}acetamide

• ChemBase ID: 864793
• Molecular Formular: C20H21N5O2
• Molecular Mass: 363.41304
• Monoisotopic Mass: 363.16952494
• SMILES: c1(n(CC(=O)N)ccn1)C1CN(C(=O)c2ncc3c(c2)cccc3)CCC1
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCCN(C1)C(=O)c1ncc2c(c1)cccc2
• InChI: InChI=1S/C20H21N5O2/c21-18(26)13-24-9-7-22-19(24)16-6-3-8-25(12-16)20(27)17-10-14-4-1-2-5-15(14)11-23-17/h1-2,4-5,7,9-11,16H,3,6,8,12-13H2,(H2,21,26)
• InChIKey: BZBNLTKPUHERJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[1-(isoquinoline-3-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}acetamide
• IUPAC Traditional name: 2-{2-[1-(isoquinoline-3-carbonyl)piperidin-3-yl]imidazol-1-yl}acetamide
• Synonyms: 2-{2-[1-(isoquinolin-3-ylcarbonyl)piperidin-3-yl]-1H-imidazol-1-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.3400345
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.124313265
• LogD (pH = 7.4): 0.7291873
• Log P: 0.753814
• Molar Refractivity: 100.6923 cm^3
• Polarizability: 39.550735 Å^3
• Polar Surface Area: 94.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.34
• LOG S: -2.87
• Polar Surface Area: 94.11 Å^2
• Rotatable Bonds: 4