N-ethyl-N-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]-2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]acetamide

• ChemBase ID: 321806
• Molecular Formular: C20H28FN5O2
• Molecular Mass: 389.4670232
• Monoisotopic Mass: 389.22270338
• SMILES: C1(CC(=O)N(CCc2nc3c([nH]2)ccc(c3)F)CC)N(C(C)C)CCNC1=O
• Canonical SMILES: CCN(C(=O)CC1C(=O)NCCN1C(C)C)CCc1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C20H28FN5O2/c1-4-25(9-7-18-23-15-6-5-14(21)11-16(15)24-18)19(27)12-17-20(28)22-8-10-26(17)13(2)3/h5-6,11,13,17H,4,7-10,12H2,1-3H3,(H,22,28)(H,23,24)
• InChIKey: HMEKACKTVKAKKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-N-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]-2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]acetamide
• IUPAC Traditional name: N-ethyl-N-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]-2-(1-isopropyl-3-oxopiperazin-2-yl)acetamide
• Synonyms: N-ethyl-N-[2-(5-fluoro-1H-benzimidazol-2-yl)ethyl]-2-(1-isopropyl-3-oxo-2-piperazinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.880841
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.63742584
• LogD (pH = 7.4): 0.9330301
• Log P: 1.0745265
• Molar Refractivity: 104.6494 cm^3
• Polarizability: 41.459984 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: 0.81
• LOG S: -2.73
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 7