1-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl}-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one

• ChemBase ID: 620059
• Molecular Formular: C16H22N4O2S
• Molecular Mass: 334.43648
• Monoisotopic Mass: 334.14634696
• SMILES: n1c(noc1C)CC1CCN(C(=O)CCc2c(ncs2)C)CC1
• Canonical SMILES: Cc1onc(n1)CC1CCN(CC1)C(=O)CCc1scnc1C
• InChI: InChI=1S/C16H22N4O2S/c1-11-14(23-10-17-11)3-4-16(21)20-7-5-13(6-8-20)9-15-18-12(2)22-19-15/h10,13H,3-9H2,1-2H3
• InChIKey: YAYCBUIVMBEWHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl}-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• IUPAC Traditional name: 1-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl}-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• Synonyms: 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5970238
• LogD (pH = 7.4): 1.5973991
• Log P: 1.5974039
• Molar Refractivity: 89.3727 cm^3
• Polarizability: 33.378838 Å^3
• Polar Surface Area: 72.12 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: 0.95
• LOG S: -2.45
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 5