N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1-[3-(morpholin-4-yl)propyl]-6-oxopiperidine-3-carboxamide

• ChemBase ID: 501051
• Molecular Formular: C22H31N5O3
• Molecular Mass: 413.51324
• Monoisotopic Mass: 413.24268988
• SMILES: n12c(nc(c1)CNC(=O)C1CN(C(=O)CC1)CCCN1CCOCC1)ccc(c2)C
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCN1CCOCC1)NCc1cn2c(n1)ccc(c2)C
• InChI: InChI=1S/C22H31N5O3/c1-17-3-5-20-24-19(16-27(20)14-17)13-23-22(29)18-4-6-21(28)26(15-18)8-2-7-25-9-11-30-12-10-25/h3,5,14,16,18H,2,4,6-13,15H2,1H3,(H,23,29)
• InChIKey: YXHLYCSLQPOHJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1-[3-(morpholin-4-yl)propyl]-6-oxopiperidine-3-carboxamide
• IUPAC Traditional name: N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1-[3-(morpholin-4-yl)propyl]-6-oxopiperidine-3-carboxamide
• Synonyms: N-[(6-methylimidazo[1,2-a]pyridin-2-yl)methyl]-1-[3-(4-morpholinyl)propyl]-6-oxo-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Log P: -0.15020533
• Molar Refractivity: 115.5294 cm^3
• Polarizability: 44.024704 Å^3
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 14.174174
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.302491
• LogD (pH = 7.4): -0.29691195

供应商提供(Chembridge)

• Log P: 0.81
• LOG S: -1.92
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 7
• H Acceptors: 6
• H Donor: 1