1-[2-({[2-(azocane-1-carbonyl)-6-chloroimidazo[1,2-a]pyridin-3-yl]methyl}amino)ethyl]piperidin-2-one

• ChemBase ID: 555532
• Molecular Formular: C23H32ClN5O2
• Molecular Mass: 445.98548
• Monoisotopic Mass: 445.22445297
• SMILES: c1(nc2n(c1CNCCN1C(=O)CCCC1)cc(cc2)Cl)C(=O)N1CCCCCCC1
• Canonical SMILES: Clc1ccc2n(c1)c(CNCCN1CCCCC1=O)c(n2)C(=O)N1CCCCCCC1
• InChI: InChI=1S/C23H32ClN5O2/c24-18-9-10-20-26-22(23(31)28-13-5-2-1-3-6-14-28)19(29(20)17-18)16-25-11-15-27-12-7-4-8-21(27)30/h9-10,17,25H,1-8,11-16H2
• InChIKey: RCEAPYFGIOUFKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-({[2-(azocane-1-carbonyl)-6-chloroimidazo[1,2-a]pyridin-3-yl]methyl}amino)ethyl]piperidin-2-one
• IUPAC Traditional name: 1-[2-({[2-(azocane-1-carbonyl)-6-chloroimidazo[1,2-a]pyridin-3-yl]methyl}amino)ethyl]piperidin-2-one
• Synonyms: 1-[2-({[2-(1-azocanylcarbonyl)-6-chloroimidazo[1,2-a]pyridin-3-yl]methyl}amino)ethyl]-2-piperidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.16915011
• LogD (pH = 7.4): 1.5570736
• Log P: 2.1824007
• Molar Refractivity: 123.4971 cm^3
• Polarizability: 46.923656 Å^3
• Polar Surface Area: 69.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.92
• LOG S: -3.58
• Polar Surface Area: 69.95 Å^2
• Rotatable Bonds: 6