methyl N-(1-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}ethyl)carbamate

• ChemBase ID: 458303
• Molecular Formular: C13H22N4O3
• Molecular Mass: 282.33878
• Monoisotopic Mass: 282.16919058
• SMILES: n1c(onc1CC1CCN(CC1)C)C(NC(=O)OC)C
• Canonical SMILES: COC(=O)NC(c1onc(n1)CC1CCN(CC1)C)C
• InChI: InChI=1S/C13H22N4O3/c1-9(14-13(18)19-3)12-15-11(16-20-12)8-10-4-6-17(2)7-5-10/h9-10H,4-8H2,1-3H3,(H,14,18)
• InChIKey: AIJXSBXVYHFUHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl N-(1-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}ethyl)carbamate
• IUPAC Traditional name: methyl N-(1-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}ethyl)carbamate
• Synonyms: methyl (1-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}ethyl)carbamate

CALCULATED PROPERTIES

JChem

• Log P: 1.2289876
• Molar Refractivity: 74.9616 cm^3
• Polarizability: 28.385254 Å^3
• Polar Surface Area: 80.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 12.944074
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9388186
• LogD (pH = 7.4): -0.22890328

供应商提供(Chembridge)

• Log P: 0.8
• LOG S: -0.94
• Polar Surface Area: 80.49 Å^2
• Rotatable Bonds: 5
• H Acceptors: 6
• H Donor: 1