N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-2-(1-benzyl-3-oxopiperazin-2-yl)acetamide

• ChemBase ID: 830367
• Molecular Formular: C22H25N5O2
• Molecular Mass: 391.4662
• Monoisotopic Mass: 391.20082507
• SMILES: n1c([nH]c2c1cccc2)CCNC(=O)CC1N(Cc2ccccc2)CCNC1=O
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccccc1)NCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C22H25N5O2/c28-21(23-11-10-20-25-17-8-4-5-9-18(17)26-20)14-19-22(29)24-12-13-27(19)15-16-6-2-1-3-7-16/h1-9,19H,10-15H2,(H,23,28)(H,24,29)(H,25,26)
• InChIKey: MPRVMHVCBWVUKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-2-(1-benzyl-3-oxopiperazin-2-yl)acetamide
• IUPAC Traditional name: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-2-(1-benzyl-3-oxopiperazin-2-yl)acetamide
• Synonyms: N-[2-(1H-benzimidazol-2-yl)ethyl]-2-(1-benzyl-3-oxopiperazin-2-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.804123
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.07758706
• LogD (pH = 7.4): 1.2313974
• Log P: 1.3024306
• Molar Refractivity: 110.2329 cm^3
• Polarizability: 44.028454 Å^3
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.19
• LOG S: -3.92
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 7