2-methoxy-1-(4-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}piperidin-1-yl)ethan-1-one

• ChemBase ID: 576617
• Molecular Formular: C17H28N4O3
• Molecular Mass: 336.42922
• Monoisotopic Mass: 336.21614078
• SMILES: n1c(onc1CC1CCN(CC1)C)C1CCN(C(=O)COC)CC1
• Canonical SMILES: COCC(=O)N1CCC(CC1)c1onc(n1)CC1CCN(CC1)C
• InChI: InChI=1S/C17H28N4O3/c1-20-7-3-13(4-8-20)11-15-18-17(24-19-15)14-5-9-21(10-6-14)16(22)12-23-2/h13-14H,3-12H2,1-2H3
• InChIKey: YYOFZILTURVTPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-1-(4-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}piperidin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-methoxy-1-(4-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}piperidin-1-yl)ethanone
• Synonyms: 1-(methoxyacetyl)-4-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.836786
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.5318527
• LogD (pH = 7.4): -0.82241374
• Log P: 0.63702595
• Molar Refractivity: 92.4915 cm^3
• Polarizability: 34.99477 Å^3
• Polar Surface Area: 71.7 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: 0.48
• LOG S: -2.06
• Polar Surface Area: 71.7 Å^2
• Rotatable Bonds: 5