2-({[2-(4-cyclohexylpiperazine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}(methyl)amino)ethan-1-ol

• ChemBase ID: 542138
• Molecular Formular: C22H33N5O2
• Molecular Mass: 399.52972
• Monoisotopic Mass: 399.26342532
• SMILES: c1(c(n2c(n1)cccc2)CN(CCO)C)C(=O)N1CCN(CC1)C1CCCCC1
• Canonical SMILES: OCCN(Cc1c(nc2n1cccc2)C(=O)N1CCN(CC1)C1CCCCC1)C
• InChI: InChI=1S/C22H33N5O2/c1-24(15-16-28)17-19-21(23-20-9-5-6-10-27(19)20)22(29)26-13-11-25(12-14-26)18-7-3-2-4-8-18/h5-6,9-10,18,28H,2-4,7-8,11-17H2,1H3
• InChIKey: XQGNXDBPSLZJQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[2-(4-cyclohexylpiperazine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}(methyl)amino)ethan-1-ol
• IUPAC Traditional name: 2-({[2-(4-cyclohexylpiperazine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}(methyl)amino)ethanol
• Synonyms: 2-[({2-[(4-cyclohexyl-1-piperazinyl)carbonyl]imidazo[1,2-a]pyridin-3-yl}methyl)(methyl)amino]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.593103
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.1113088
• LogD (pH = 7.4): 0.26907232
• Log P: 1.2610781
• Molar Refractivity: 116.213 cm^3
• Polarizability: 44.121876 Å^3
• Polar Surface Area: 64.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.88
• LOG S: -1.94
• Polar Surface Area: 64.32 Å^2
• Rotatable Bonds: 6