1-{[6-chloro-2-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}piperidin-3-ol

• ChemBase ID: 836215
• Molecular Formular: C23H25ClN4O2
• Molecular Mass: 424.9232
• Monoisotopic Mass: 424.16660374
• SMILES: c1(c(n2c(n1)ccc(c2)Cl)CN1CC(O)CCC1)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: OC1CCCN(C1)Cc1c(nc2n1cc(Cl)cc2)C(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C23H25ClN4O2/c24-18-7-8-21-25-22(20(28(21)13-18)15-26-10-3-6-19(29)14-26)23(30)27-11-9-16-4-1-2-5-17(16)12-27/h1-2,4-5,7-8,13,19,29H,3,6,9-12,14-15H2
• InChIKey: ZSZDVFBIUZUVJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[6-chloro-2-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}piperidin-3-ol
• IUPAC Traditional name: 1-{[6-chloro-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}piperidin-3-ol
• Synonyms: 1-{[6-chloro-2-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.885773
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1864103
• LogD (pH = 7.4): 2.3627558
• Log P: 2.448659
• Molar Refractivity: 119.0869 cm^3
• Polarizability: 44.858448 Å^3
• Polar Surface Area: 61.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.98
• LOG S: -4.36
• Polar Surface Area: 61.08 Å^2
• Rotatable Bonds: 3