1-[5-(2,6-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]-3-(1-methyl-1H-imidazole-2-carbonyl)piperidine

• ChemBase ID: 707495
• Molecular Formular: C23H26N4O4
• Molecular Mass: 422.47694
• Monoisotopic Mass: 422.19540533
• SMILES: c1(C(=O)N2CC(C(=O)c3n(ccn3)C)CCC2)noc(c1)COc1c(cccc1C)C
• Canonical SMILES: O=C(c1noc(c1)COc1c(C)cccc1C)N1CCCC(C1)C(=O)c1nccn1C
• InChI: InChI=1S/C23H26N4O4/c1-15-6-4-7-16(2)21(15)30-14-18-12-19(25-31-18)23(29)27-10-5-8-17(13-27)20(28)22-24-9-11-26(22)3/h4,6-7,9,11-12,17H,5,8,10,13-14H2,1-3H3
• InChIKey: WCBKLYSYFVILAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(2,6-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]-3-(1-methyl-1H-imidazole-2-carbonyl)piperidine
• IUPAC Traditional name: 1-[5-(2,6-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]-3-(1-methylimidazole-2-carbonyl)piperidine
• Synonyms: [1-({5-[(2,6-dimethylphenoxy)methyl]-3-isoxazolyl}carbonyl)-3-piperidinyl](1-methyl-1H-imidazol-2-yl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.6890745
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.9850967
• LogD (pH = 7.4): 3.0010796
• Log P: 3.0012877
• Molar Refractivity: 116.4092 cm^3
• Polarizability: 43.391727 Å^3
• Polar Surface Area: 90.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.74
• LOG S: -4.81
• Polar Surface Area: 90.46 Å^2
• Rotatable Bonds: 6