1-{imidazo[1,2-a]pyrimidine-2-carbonyl}-3-(3-methoxyphenoxymethyl)piperidine

• ChemBase ID: 722208
• Molecular Formular: C20H22N4O3
• Molecular Mass: 366.41368
• Monoisotopic Mass: 366.16919058
• SMILES: c1(nc2n(c1)cccn2)C(=O)N1CC(COc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)OCC1CCCN(C1)C(=O)c1cn2c(n1)nccc2
• InChI: InChI=1S/C20H22N4O3/c1-26-16-6-2-7-17(11-16)27-14-15-5-3-9-23(12-15)19(25)18-13-24-10-4-8-21-20(24)22-18/h2,4,6-8,10-11,13,15H,3,5,9,12,14H2,1H3
• InChIKey: WPJGRDCFWXIFQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{imidazo[1,2-a]pyrimidine-2-carbonyl}-3-(3-methoxyphenoxymethyl)piperidine
• IUPAC Traditional name: 1-{imidazo[1,2-a]pyrimidine-2-carbonyl}-3-(3-methoxyphenoxymethyl)piperidine
• Synonyms: 2-({3-[(3-methoxyphenoxy)methyl]-1-piperidinyl}carbonyl)imidazo[1,2-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.4878231
• LogD (pH = 7.4): 1.4878349
• Log P: 1.487835
• Molar Refractivity: 102.456 cm^3
• Polarizability: 38.37586 Å^3
• Polar Surface Area: 68.96 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.36
• LOG S: -3.03
• Polar Surface Area: 68.96 Å^2
• Rotatable Bonds: 5