3-(3-fluorophenoxymethyl)-1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}piperidine

• ChemBase ID: 393557
• Molecular Formular: C20H21FN4O2
• Molecular Mass: 368.4047432
• Monoisotopic Mass: 368.16485415
• SMILES: c1(n2c(nc1C)nccc2)C(=O)N1CC(COc2cc(F)ccc2)CCC1
• Canonical SMILES: Fc1cccc(c1)OCC1CCCN(C1)C(=O)c1c(C)nc2n1cccn2
• InChI: InChI=1S/C20H21FN4O2/c1-14-18(25-10-4-8-22-20(25)23-14)19(26)24-9-3-5-15(12-24)13-27-17-7-2-6-16(21)11-17/h2,4,6-8,10-11,15H,3,5,9,12-13H2,1H3
• InChIKey: QFGPFOVEQARKNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-fluorophenoxymethyl)-1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}piperidine
• IUPAC Traditional name: 3-(3-fluorophenoxymethyl)-1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}piperidine
• Synonyms: 3-({3-[(3-fluorophenoxy)methyl]-1-piperidinyl}carbonyl)-2-methylimidazo[1,2-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4536535
• LogD (pH = 7.4): 1.4537283
• Log P: 1.4537293
• Molar Refractivity: 101.0502 cm^3
• Polarizability: 37.303528 Å^3
• Polar Surface Area: 59.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.41
• LOG S: -3.94
• Polar Surface Area: 59.73 Å^2
• Rotatable Bonds: 4