N-[(5-chloro-1H-indol-2-yl)methyl]-2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]acetamide

• ChemBase ID: 348743
• Molecular Formular: C23H25ClN4O2
• Molecular Mass: 424.9232
• Monoisotopic Mass: 424.16660374
• SMILES: C1(C(=O)NCCN1CCc1ccccc1)CC(=O)NCc1[nH]c2c(c1)cc(cc2)Cl
• Canonical SMILES: O=C(CC1N(CCNC1=O)CCc1ccccc1)NCc1cc2c([nH]1)ccc(c2)Cl
• InChI: InChI=1S/C23H25ClN4O2/c24-18-6-7-20-17(12-18)13-19(27-20)15-26-22(29)14-21-23(30)25-9-11-28(21)10-8-16-4-2-1-3-5-16/h1-7,12-13,21,27H,8-11,14-15H2,(H,25,30)(H,26,29)
• InChIKey: OBNKDSVUUCIMIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-chloro-1H-indol-2-yl)methyl]-2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]acetamide
• IUPAC Traditional name: N-[(5-chloro-1H-indol-2-yl)methyl]-2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]acetamide
• Synonyms: N-[(5-chloro-1H-indol-2-yl)methyl]-2-[3-oxo-1-(2-phenylethyl)-2-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.189671
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.1653452
• LogD (pH = 7.4): 2.4881108
• Log P: 2.6174624
• Molar Refractivity: 117.8198 cm^3
• Polarizability: 46.69606 Å^3
• Polar Surface Area: 77.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 4.06
• LOG S: -3.73
• Polar Surface Area: 77.23 Å^2
• Rotatable Bonds: 7