5-(2H-1,3-benzodioxol-5-ylmethyl)-1-{imidazo[1,2-a]pyridin-3-ylmethyl}-5-methylpiperidin-2-one

• ChemBase ID: 488932
• Molecular Formular: C22H23N3O3
• Molecular Mass: 377.43632
• Monoisotopic Mass: 377.17394161
• SMILES: c1(n2c(nc1)cccc2)CN1C(=O)CCC(C1)(Cc1cc2c(OCO2)cc1)C
• Canonical SMILES: O=C1CCC(CN1Cc1cnc2n1cccc2)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H23N3O3/c1-22(11-16-5-6-18-19(10-16)28-15-27-18)8-7-21(26)24(14-22)13-17-12-23-20-4-2-3-9-25(17)20/h2-6,9-10,12H,7-8,11,13-15H2,1H3
• InChIKey: MXQYGVOGZUYDLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2H-1,3-benzodioxol-5-ylmethyl)-1-{imidazo[1,2-a]pyridin-3-ylmethyl}-5-methylpiperidin-2-one
• IUPAC Traditional name: 5-(2H-1,3-benzodioxol-5-ylmethyl)-1-{imidazo[1,2-a]pyridin-3-ylmethyl}-5-methylpiperidin-2-one
• Synonyms: 5-(1,3-benzodioxol-5-ylmethyl)-1-(imidazo[1,2-a]pyridin-3-ylmethyl)-5-methylpiperidin-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8252674
• LogD (pH = 7.4): 2.4383996
• Log P: 2.463993
• Molar Refractivity: 105.4567 cm^3
• Polarizability: 40.55342 Å^3
• Polar Surface Area: 56.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.38
• LOG S: -5.8
• Polar Surface Area: 56.07 Å^2
• Rotatable Bonds: 4