2-{4-[3-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)propanoyl]piperazin-1-yl}-N-ethylacetamide

• ChemBase ID: 559882
• Molecular Formular: C20H29N5O2
• Molecular Mass: 371.47656
• Monoisotopic Mass: 371.23212519
• SMILES: n1c2c([nH]c1CCC(=O)N1CCN(CC(=O)NCC)CC1)ccc(c2C)C
• Canonical SMILES: CCNC(=O)CN1CCN(CC1)C(=O)CCc1nc2c([nH]1)ccc(c2C)C
• InChI: InChI=1S/C20H29N5O2/c1-4-21-18(26)13-24-9-11-25(12-10-24)19(27)8-7-17-22-16-6-5-14(2)15(3)20(16)23-17/h5-6H,4,7-13H2,1-3H3,(H,21,26)(H,22,23)
• InChIKey: GAQPMTDMXATJMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[3-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)propanoyl]piperazin-1-yl}-N-ethylacetamide
• IUPAC Traditional name: 2-{4-[3-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)propanoyl]piperazin-1-yl}-N-ethylacetamide
• Synonyms: 2-{4-[3-(4,5-dimethyl-1H-benzimidazol-2-yl)propanoyl]-1-piperazinyl}-N-ethylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.599673
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.07206582
• LogD (pH = 7.4): 0.9436583
• Log P: 0.97332805
• Molar Refractivity: 105.6027 cm^3
• Polarizability: 41.63992 Å^3
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.38
• LOG S: -3.94
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 6