N-methyl-N-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)-2-[3-oxo-1-(3-phenylpropyl)piperazin-2-yl]acetamide

• ChemBase ID: 427598
• Molecular Formular: C25H31N5O2
• Molecular Mass: 433.54594
• Monoisotopic Mass: 433.24777526
• SMILES: c1(n2c(nc1C)cccc2)CN(C(=O)CC1C(=O)NCCN1CCCc1ccccc1)C
• Canonical SMILES: CN(C(=O)CC1N(CCNC1=O)CCCc1ccccc1)Cc1c(C)nc2n1cccc2
• InChI: InChI=1S/C25H31N5O2/c1-19-22(30-15-7-6-12-23(30)27-19)18-28(2)24(31)17-21-25(32)26-13-16-29(21)14-8-11-20-9-4-3-5-10-20/h3-7,9-10,12,15,21H,8,11,13-14,16-18H2,1-2H3,(H,26,32)
• InChIKey: RHXVGCGEXFCJMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)-2-[3-oxo-1-(3-phenylpropyl)piperazin-2-yl]acetamide
• IUPAC Traditional name: N-methyl-N-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)-2-[3-oxo-1-(3-phenylpropyl)piperazin-2-yl]acetamide
• Synonyms: N-methyl-N-[(2-methylimidazo[1,2-a]pyridin-3-yl)methyl]-2-[3-oxo-1-(3-phenylpropyl)-2-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.195543
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.81463903
• LogD (pH = 7.4): 1.2693236
• Log P: 1.5005741
• Molar Refractivity: 125.8961 cm^3
• Polarizability: 48.038494 Å^3
• Polar Surface Area: 69.95 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.04
• LOG S: -2.9
• Polar Surface Area: 69.95 Å^2
• Rotatable Bonds: 8