1-[2-({[2-(azepane-1-carbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}amino)ethyl]piperidin-4-ol

• ChemBase ID: 635309
• Molecular Formular: C23H35N5O2
• Molecular Mass: 413.5563
• Monoisotopic Mass: 413.27907539
• SMILES: c1(nc2n(c1CNCCN1CCC(CC1)O)ccc(c2)C)C(=O)N1CCCCCC1
• Canonical SMILES: OC1CCN(CC1)CCNCc1c(nc2n1ccc(c2)C)C(=O)N1CCCCCC1
• InChI: InChI=1S/C23H35N5O2/c1-18-6-14-28-20(17-24-9-15-26-12-7-19(29)8-13-26)22(25-21(28)16-18)23(30)27-10-4-2-3-5-11-27/h6,14,16,19,24,29H,2-5,7-13,15,17H2,1H3
• InChIKey: ZDLVCYQRWOIRIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-({[2-(azepane-1-carbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}amino)ethyl]piperidin-4-ol
• IUPAC Traditional name: 1-[2-({[2-(azepane-1-carbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}amino)ethyl]piperidin-4-ol
• Synonyms: 1-[2-({[2-(1-azepanylcarbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}amino)ethyl]-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.179287
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.7948067
• LogD (pH = 7.4): -0.059780836
• Log P: 1.0668024
• Molar Refractivity: 121.0893 cm^3
• Polarizability: 45.885777 Å^3
• Polar Surface Area: 73.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.13
• LOG S: -2.99
• Polar Surface Area: 73.11 Å^2
• Rotatable Bonds: 6