2-[(1-acetylpiperidin-4-yl)oxy]-5-chloro-N-{imidazo[1,2-a]pyridin-3-ylmethyl}benzamide

• ChemBase ID: 828716
• Molecular Formular: C22H23ClN4O3
• Molecular Mass: 426.89602
• Monoisotopic Mass: 426.1458683
• SMILES: n12c(ncc1CNC(=O)c1c(OC3CCN(C(=O)C)CC3)ccc(c1)Cl)cccc2
• Canonical SMILES: Clc1ccc(c(c1)C(=O)NCc1cnc2n1cccc2)OC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C22H23ClN4O3/c1-15(28)26-10-7-18(8-11-26)30-20-6-5-16(23)12-19(20)22(29)25-14-17-13-24-21-4-2-3-9-27(17)21/h2-6,9,12-13,18H,7-8,10-11,14H2,1H3,(H,25,29)
• InChIKey: BSBBTQKIGOUVFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1-acetylpiperidin-4-yl)oxy]-5-chloro-N-{imidazo[1,2-a]pyridin-3-ylmethyl}benzamide
• IUPAC Traditional name: 2-[(1-acetylpiperidin-4-yl)oxy]-5-chloro-N-{imidazo[1,2-a]pyridin-3-ylmethyl}benzamide
• Synonyms: 2-[(1-acetyl-4-piperidinyl)oxy]-5-chloro-N-(imidazo[1,2-a]pyridin-3-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): 0.53833014
• LogD (pH = 7.4): 1.1526747
• Log P: 1.1784139
• Molar Refractivity: 115.3919 cm^3
• Polarizability: 43.499912 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 13.710206
• H Acceptors: 4
• H Donor: 1

供应商提供(Chembridge)

• Log P: 1.53
• LOG S: -4.7
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 1