1-[5-(2,5-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]-4-(pyrrolidin-1-yl)piperidine

• ChemBase ID: 511676
• Molecular Formular: C22H29N3O3
• Molecular Mass: 383.48396
• Monoisotopic Mass: 383.2208918
• SMILES: c1(noc(c1)COc1c(ccc(c1)C)C)C(=O)N1CCC(N2CCCC2)CC1
• Canonical SMILES: O=C(c1noc(c1)COc1cc(C)ccc1C)N1CCC(CC1)N1CCCC1
• InChI: InChI=1S/C22H29N3O3/c1-16-5-6-17(2)21(13-16)27-15-19-14-20(23-28-19)22(26)25-11-7-18(8-12-25)24-9-3-4-10-24/h5-6,13-14,18H,3-4,7-12,15H2,1-2H3
• InChIKey: USOIYLYWSGRQMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.4354872
• LogD (pH = 7.4): 0.78845674
• Log P: 2.9678833
• Molar Refractivity: 110.0276 cm^3
• Polarizability: 41.44062 Å^3
• Polar Surface Area: 58.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.39
• LOG S: -4.22
• Polar Surface Area: 58.81 Å^2
• Rotatable Bonds: 5