{1-[2-({[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}amino)ethyl]piperidin-2-yl}methanol

• ChemBase ID: 430396
• Molecular Formular: C21H31N5O2
• Molecular Mass: 385.50314
• Monoisotopic Mass: 385.24777526
• SMILES: c1(nc2n(c1CNCCN1C(CO)CCCC1)cccc2)C(=O)N1CCCC1
• Canonical SMILES: OCC1CCCCN1CCNCc1c(nc2n1cccc2)C(=O)N1CCCC1
• InChI: InChI=1S/C21H31N5O2/c27-16-17-7-1-3-10-24(17)14-9-22-15-18-20(21(28)25-11-5-6-12-25)23-19-8-2-4-13-26(18)19/h2,4,8,13,17,22,27H,1,3,5-7,9-12,14-16H2
• InChIKey: ACIMOWBZFZRINY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[2-({[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}amino)ethyl]piperidin-2-yl}methanol
• IUPAC Traditional name: {1-[2-({[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}amino)ethyl]piperidin-2-yl}methanol
• Synonyms: {1-[2-({[2-(1-pyrrolidinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}amino)ethyl]-2-piperidinyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.112638
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.0187573
• LogD (pH = 7.4): -0.7200362
• Log P: 0.56621534
• Molar Refractivity: 111.2263 cm^3
• Polarizability: 42.281635 Å^3
• Polar Surface Area: 73.11 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.92
• LOG S: -2.3
• Polar Surface Area: 73.11 Å^2
• Rotatable Bonds: 7