2-{[1-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)piperidin-4-yl]oxy}pyrimidine

• ChemBase ID: 458547
• Molecular Formular: C20H21N5O2
• Molecular Mass: 363.41304
• Monoisotopic Mass: 363.16952494
• SMILES: c1(nc([nH]c1C)c1ccccc1)C(=O)N1CCC(Oc2ncccn2)CC1
• Canonical SMILES: Cc1[nH]c(nc1C(=O)N1CCC(CC1)Oc1ncccn1)c1ccccc1
• InChI: InChI=1S/C20H21N5O2/c1-14-17(24-18(23-14)15-6-3-2-4-7-15)19(26)25-12-8-16(9-13-25)27-20-21-10-5-11-22-20/h2-7,10-11,16H,8-9,12-13H2,1H3,(H,23,24)
• InChIKey: PEPDWIITMCBMDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[1-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)piperidin-4-yl]oxy}pyrimidine
• IUPAC Traditional name: 2-{[1-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)piperidin-4-yl]oxy}pyrimidine
• Synonyms: 2-({1-[(5-methyl-2-phenyl-1H-imidazol-4-yl)carbonyl]piperidin-4-yl}oxy)pyrimidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.572993
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1642349
• LogD (pH = 7.4): 2.1701026
• Log P: 2.170437
• Molar Refractivity: 112.3584 cm^3
• Polarizability: 38.983208 Å^3
• Polar Surface Area: 84.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.99
• LOG S: -3.55
• Polar Surface Area: 84.0 Å^2
• Rotatable Bonds: 4