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

• ChemBase ID: 520279
• Molecular Formular: C21H29N5O3
• Molecular Mass: 399.48666
• Monoisotopic Mass: 399.22703981
• SMILES: c1(nc2n(c1CNCCN1C(=O)CCCC1)cccc2C)C(=O)N1CCOCC1
• Canonical SMILES: O=C1CCCCN1CCNCc1c(nc2n1cccc2C)C(=O)N1CCOCC1
• InChI: InChI=1S/C21H29N5O3/c1-16-5-4-9-26-17(15-22-7-10-24-8-3-2-6-18(24)27)19(23-20(16)26)21(28)25-11-13-29-14-12-25/h4-5,9,22H,2-3,6-8,10-15H2,1H3
• InChIKey: RDEOIMGASRQXBY-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-2-one
• IUPAC Traditional name: 1-[2-({[8-methyl-2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}amino)ethyl]piperidin-2-one
• Synonyms: 1-[2-({[8-methyl-2-(4-morpholinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}amino)ethyl]-2-piperidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.2651367
• LogD (pH = 7.4): -0.5336833
• Log P: 0.13377355
• Molar Refractivity: 111.464 cm^3
• Polarizability: 41.984974 Å^3
• Polar Surface Area: 79.18 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: 0.56
• LOG S: -1.95
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 6