methyl 2-[methyl({[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl})carbamoyl]piperidine-1-carboxylate

• ChemBase ID: 774770
• Molecular Formular: C18H22N4O4
• Molecular Mass: 358.39168
• Monoisotopic Mass: 358.1641052
• SMILES: N1(C(C(=O)N(Cc2cc(no2)c2ccncc2)C)CCCC1)C(=O)OC
• Canonical SMILES: COC(=O)N1CCCCC1C(=O)N(Cc1onc(c1)c1ccncc1)C
• InChI: InChI=1S/C18H22N4O4/c1-21(17(23)16-5-3-4-10-22(16)18(24)25-2)12-14-11-15(20-26-14)13-6-8-19-9-7-13/h6-9,11,16H,3-5,10,12H2,1-2H3
• InChIKey: DXZXDGVLDCUHJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[methyl({[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl})carbamoyl]piperidine-1-carboxylate
• IUPAC Traditional name: methyl 2-[methyl({[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl})carbamoyl]piperidine-1-carboxylate
• Synonyms: methyl 2-[(methyl{[3-(4-pyridinyl)-5-isoxazolyl]methyl}amino)carbonyl]-1-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.952888
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0366994
• LogD (pH = 7.4): 1.0414324
• Log P: 1.041493
• Molar Refractivity: 94.0098 cm^3
• Polarizability: 37.186707 Å^3
• Polar Surface Area: 88.77 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: -0.66
• LOG S: -2.56
• Polar Surface Area: 88.77 Å^2
• Rotatable Bonds: 5