(1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-3-(2-phenylethyl)piperidin-3-yl)methanol

• ChemBase ID: 862182
• Molecular Formular: C22H26N4O2
• Molecular Mass: 378.46744
• Monoisotopic Mass: 378.20557609
• SMILES: c1(n2c(nc1C)nccc2)C(=O)N1CC(CCc2ccccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1c(C)nc2n1cccn2)CCc1ccccc1
• InChI: InChI=1S/C22H26N4O2/c1-17-19(26-14-6-12-23-21(26)24-17)20(28)25-13-5-10-22(15-25,16-27)11-9-18-7-3-2-4-8-18/h2-4,6-8,12,14,27H,5,9-11,13,15-16H2,1H3
• InChIKey: KHBOCNGSFUQMGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-3-(2-phenylethyl)piperidin-3-yl)methanol
• IUPAC Traditional name: (1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-3-(2-phenylethyl)piperidin-3-yl)methanol
• Synonyms: [1-[(2-methylimidazo[1,2-a]pyrimidin-3-yl)carbonyl]-3-(2-phenylethyl)piperidin-3-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.069884
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4920928
• LogD (pH = 7.4): 1.4921676
• Log P: 1.4921685
• Molar Refractivity: 110.2138 cm^3
• Polarizability: 41.15553 Å^3
• Polar Surface Area: 70.73 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: 2.13
• LOG S: -3.78
• Polar Surface Area: 70.73 Å^2
• Rotatable Bonds: 5