{[2-(azocane-1-carbonyl)-6-chloroimidazo[1,2-a]pyridin-3-yl]methyl}[(4-chlorophenyl)methyl]amine

• ChemBase ID: 411018
• Molecular Formular: C23H26Cl2N4O
• Molecular Mass: 445.38474
• Monoisotopic Mass: 444.14836683
• SMILES: c1(nc2n(c1CNCc1ccc(Cl)cc1)cc(cc2)Cl)C(=O)N1CCCCCCC1
• Canonical SMILES: Clc1ccc2n(c1)c(CNCc1ccc(cc1)Cl)c(n2)C(=O)N1CCCCCCC1
• InChI: InChI=1S/C23H26Cl2N4O/c24-18-8-6-17(7-9-18)14-26-15-20-22(27-21-11-10-19(25)16-29(20)21)23(30)28-12-4-2-1-3-5-13-28/h6-11,16,26H,1-5,12-15H2
• InChIKey: QCMKMSRDXBEZRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[2-(azocane-1-carbonyl)-6-chloroimidazo[1,2-a]pyridin-3-yl]methyl}[(4-chlorophenyl)methyl]amine
• IUPAC Traditional name: {[2-(azocane-1-carbonyl)-6-chloroimidazo[1,2-a]pyridin-3-yl]methyl}[(4-chlorophenyl)methyl]amine
• Synonyms: 1-[2-(1-azocanylcarbonyl)-6-chloroimidazo[1,2-a]pyridin-3-yl]-N-(4-chlorobenzyl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2406318
• LogD (pH = 7.4): 3.9670565
• Log P: 4.593808
• Molar Refractivity: 123.1279 cm^3
• Polarizability: 46.831913 Å^3
• Polar Surface Area: 49.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.28
• LOG S: -5.72
• Polar Surface Area: 49.64 Å^2
• Rotatable Bonds: 5