N-{imidazo[1,2-a]pyridin-3-ylmethyl}-1-[1-(propan-2-yl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase ID: 417285
• Molecular Formular: C22H33N5O
• Molecular Mass: 383.53032
• Monoisotopic Mass: 383.2685107
• SMILES: n12c(ncc1CNC(=O)C1CN(C3CCN(CC3)C(C)C)CCC1)cccc2
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(C)C)NCc1cnc2n1cccc2
• InChI: InChI=1S/C22H33N5O/c1-17(2)25-12-8-19(9-13-25)26-10-5-6-18(16-26)22(28)24-15-20-14-23-21-7-3-4-11-27(20)21/h3-4,7,11,14,17-19H,5-6,8-10,12-13,15-16H2,1-2H3,(H,24,28)
• InChIKey: QLIGSTKVJZSKMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{imidazo[1,2-a]pyridin-3-ylmethyl}-1-[1-(propan-2-yl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC Traditional name: N-{imidazo[1,2-a]pyridin-3-ylmethyl}-1-(1-isopropylpiperidin-4-yl)piperidine-3-carboxamide
• Synonyms: N-(imidazo[1,2-a]pyridin-3-ylmethyl)-1'-isopropyl-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.40232
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -5.1039443
• LogD (pH = 7.4): -2.110943
• Log P: 1.066888
• Molar Refractivity: 113.9219 cm^3
• Polarizability: 43.71277 Å^3
• Polar Surface Area: 52.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.9
• LOG S: -2.49
• Polar Surface Area: 52.88 Å^2
• Rotatable Bonds: 4