(1-{[2-(4-cyclohexylpiperazine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}piperidin-2-yl)methanol

• ChemBase ID: 556974
• Molecular Formular: C25H37N5O2
• Molecular Mass: 439.59358
• Monoisotopic Mass: 439.29472545
• SMILES: c1(c(n2c(n1)cccc2)CN1C(CO)CCCC1)C(=O)N1CCN(CC1)C1CCCCC1
• Canonical SMILES: OCC1CCCCN1Cc1c(nc2n1cccc2)C(=O)N1CCN(CC1)C1CCCCC1
• InChI: InChI=1S/C25H37N5O2/c31-19-21-10-4-6-12-29(21)18-22-24(26-23-11-5-7-13-30(22)23)25(32)28-16-14-27(15-17-28)20-8-2-1-3-9-20/h5,7,11,13,20-21,31H,1-4,6,8-10,12,14-19H2
• InChIKey: NFQSOHVIKVWLIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-{[2-(4-cyclohexylpiperazine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}piperidin-2-yl)methanol
• IUPAC Traditional name: (1-{[2-(4-cyclohexylpiperazine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}piperidin-2-yl)methanol
• Synonyms: [1-({2-[(4-cyclohexyl-1-piperazinyl)carbonyl]imidazo[1,2-a]pyridin-3-yl}methyl)-2-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.112
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.3733218
• LogD (pH = 7.4): 1.0702837
• Log P: 2.1712115
• Molar Refractivity: 128.0252 cm^3
• Polarizability: 48.91713 Å^3
• Polar Surface Area: 64.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.96
• LOG S: -2.73
• Polar Surface Area: 64.32 Å^2
• Rotatable Bonds: 5