N-[2-(1H-imidazol-4-yl)ethyl]-1-oxo-2-[2-(piperidin-1-yl)ethyl]-2,3-dihydro-1H-isoindole-5-carboxamide

• ChemBase ID: 682426
• Molecular Formular: C21H27N5O2
• Molecular Mass: 381.47138
• Monoisotopic Mass: 381.21647513
• SMILES: C1(=O)N(Cc2c1ccc(C(=O)NCCc1nc[nH]c1)c2)CCN1CCCCC1
• Canonical SMILES: O=C(c1ccc2c(c1)CN(C2=O)CCN1CCCCC1)NCCc1c[nH]cn1
• InChI: InChI=1S/C21H27N5O2/c27-20(23-7-6-18-13-22-15-24-18)16-4-5-19-17(12-16)14-26(21(19)28)11-10-25-8-2-1-3-9-25/h4-5,12-13,15H,1-3,6-11,14H2,(H,22,24)(H,23,27)
• InChIKey: IHUAACTXZSHRRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-imidazol-4-yl)ethyl]-1-oxo-2-[2-(piperidin-1-yl)ethyl]-2,3-dihydro-1H-isoindole-5-carboxamide
• IUPAC Traditional name: N-[2-(1H-imidazol-4-yl)ethyl]-1-oxo-2-[2-(piperidin-1-yl)ethyl]-3H-isoindole-5-carboxamide
• Synonyms: N-[2-(1H-imidazol-4-yl)ethyl]-1-oxo-2-(2-piperidin-1-ylethyl)isoindoline-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.06881
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.5852916
• LogD (pH = 7.4): -0.07495964
• Log P: 0.8902803
• Molar Refractivity: 109.3652 cm^3
• Polarizability: 40.887516 Å^3
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.36
• LOG S: -2.29
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 7