2-[4-(5-chloro-2,3-dihydro-1H-indole-2-carbonyl)piperazin-1-yl]-N-ethylacetamide

• ChemBase ID: 565739
• Molecular Formular: C17H23ClN4O2
• Molecular Mass: 350.84312
• Monoisotopic Mass: 350.15095368
• SMILES: N1C(C(=O)N2CCN(CC(=O)NCC)CC2)Cc2c1ccc(c2)Cl
• Canonical SMILES: CCNC(=O)CN1CCN(CC1)C(=O)C1Cc2c(N1)ccc(c2)Cl
• InChI: InChI=1S/C17H23ClN4O2/c1-2-19-16(23)11-21-5-7-22(8-6-21)17(24)15-10-12-9-13(18)3-4-14(12)20-15/h3-4,9,15,20H,2,5-8,10-11H2,1H3,(H,19,23)
• InChIKey: GIQJTGYCNCMKDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(5-chloro-2,3-dihydro-1H-indole-2-carbonyl)piperazin-1-yl]-N-ethylacetamide
• IUPAC Traditional name: 2-[4-(5-chloro-2,3-dihydro-1H-indole-2-carbonyl)piperazin-1-yl]-N-ethylacetamide
• Synonyms: 2-{4-[(5-chloro-2,3-dihydro-1H-indol-2-yl)carbonyl]-1-piperazinyl}-N-ethylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.735639
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.19300905
• LogD (pH = 7.4): 0.5128781
• Log P: 0.5189505
• Molar Refractivity: 95.4139 cm^3
• Polarizability: 36.095634 Å^3
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.53
• LOG S: -3.06
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 4