4-{1-[5-(2,5-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]piperidin-4-yl}thiomorpholine

• ChemBase ID: 836384
• Molecular Formular: C22H29N3O3S
• Molecular Mass: 415.54896
• Monoisotopic Mass: 415.1929628
• SMILES: c1(noc(c1)COc1c(ccc(c1)C)C)C(=O)N1CCC(N2CCSCC2)CC1
• Canonical SMILES: O=C(c1noc(c1)COc1cc(C)ccc1C)N1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C22H29N3O3S/c1-16-3-4-17(2)21(13-16)27-15-19-14-20(23-28-19)22(26)25-7-5-18(6-8-25)24-9-11-29-12-10-24/h3-4,13-14,18H,5-12,15H2,1-2H3
• InChIKey: VXCLMRIYXHHNPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[5-(2,5-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]piperidin-4-yl}thiomorpholine
• IUPAC Traditional name: 4-{1-[5-(2,5-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]piperidin-4-yl}thiomorpholine
• Synonyms: 4-[1-({5-[(2,5-dimethylphenoxy)methyl]-3-isoxazolyl}carbonyl)-4-piperidinyl]thiomorpholine

CALCULATED PROPERTIES

JChem

• Log P: 2.9232447
• Molar Refractivity: 117.8467 cm^3
• Polarizability: 44.50592 Å^3
• Polar Surface Area: 58.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.07440879
• LogD (pH = 7.4): 1.830788

供应商提供(Chembridge)

• Log P: 2.47
• LOG S: -4.51
• Polar Surface Area: 58.81 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 0