1-[2-({[8-methyl-2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}amino)ethyl]piperidin-3-ol

• ChemBase ID: 392933
• Molecular Formular: C21H31N5O3
• Molecular Mass: 401.50254
• Monoisotopic Mass: 401.24268988
• SMILES: c1(nc2n(c1CNCCN1CC(O)CCC1)cccc2C)C(=O)N1CCOCC1
• Canonical SMILES: OC1CCCN(C1)CCNCc1c(nc2n1cccc2C)C(=O)N1CCOCC1
• InChI: InChI=1S/C21H31N5O3/c1-16-4-2-8-26-18(14-22-6-9-24-7-3-5-17(27)15-24)19(23-20(16)26)21(28)25-10-12-29-13-11-25/h2,4,8,17,22,27H,3,5-7,9-15H2,1H3
• InChIKey: WZJFXWNYJNKPCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-({[8-methyl-2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}amino)ethyl]piperidin-3-ol
• IUPAC Traditional name: 1-[2-({[8-methyl-2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}amino)ethyl]piperidin-3-ol
• Synonyms: 1-[2-({[8-methyl-2-(4-morpholinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}amino)ethyl]-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.886423
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.365698
• LogD (pH = 7.4): -1.1595975
• Log P: 0.010770113
• Molar Refractivity: 113.2 cm^3
• Polarizability: 42.910664 Å^3
• Polar Surface Area: 82.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.42
• LOG S: -1.69
• Polar Surface Area: 82.34 Å^2
• Rotatable Bonds: 6