1-{3-[(3-chlorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl}-3-(1-methyl-1H-imidazole-2-carbonyl)piperidine

• ChemBase ID: 406852
• Molecular Formular: C21H23ClN4O3
• Molecular Mass: 414.88532
• Monoisotopic Mass: 414.1458683
• SMILES: c1(C(=O)C2CN(C(=O)C3ON=C(C3)Cc3cc(Cl)ccc3)CCC2)n(ccn1)C
• Canonical SMILES: Clc1cccc(c1)CC1=NOC(C1)C(=O)N1CCCC(C1)C(=O)c1nccn1C
• InChI: InChI=1S/C21H23ClN4O3/c1-25-9-7-23-20(25)19(27)15-5-3-8-26(13-15)21(28)18-12-17(24-29-18)11-14-4-2-6-16(22)10-14/h2,4,6-7,9-10,15,18H,3,5,8,11-13H2,1H3
• InChIKey: UPDMWDNAPQRAFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[(3-chlorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl}-3-(1-methyl-1H-imidazole-2-carbonyl)piperidine
• IUPAC Traditional name: 1-{3-[(3-chlorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl}-3-(1-methylimidazole-2-carbonyl)piperidine
• Synonyms: (1-{[3-(3-chlorobenzyl)-4,5-dihydro-5-isoxazolyl]carbonyl}-3-piperidinyl)(1-methyl-1H-imidazol-2-yl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.204445
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.6493604
• LogD (pH = 7.4): 2.6665797
• Log P: 2.6668038
• Molar Refractivity: 108.985 cm^3
• Polarizability: 41.904778 Å^3
• Polar Surface Area: 76.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.06
• LOG S: -3.49
• Polar Surface Area: 76.79 Å^2
• Rotatable Bonds: 5