4-{[2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl}-N-(1,2,3-thiadiazol-5-yl)benzamide

• ChemBase ID: 834747
• Molecular Formular: C18H20N6O2S
• Molecular Mass: 384.4554
• Monoisotopic Mass: 384.13684491
• SMILES: c1(nc(no1)C)C1N(Cc2ccc(C(=O)Nc3snnc3)cc2)CCCC1
• Canonical SMILES: Cc1noc(n1)C1CCCCN1Cc1ccc(cc1)C(=O)Nc1cnns1
• InChI: InChI=1S/C18H20N6O2S/c1-12-20-18(26-22-12)15-4-2-3-9-24(15)11-13-5-7-14(8-6-13)17(25)21-16-10-19-23-27-16/h5-8,10,15H,2-4,9,11H2,1H3,(H,21,25)
• InChIKey: CJGCFSVTCYDQCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl}-N-(1,2,3-thiadiazol-5-yl)benzamide
• IUPAC Traditional name: 4-{[2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl}-N-(1,2,3-thiadiazol-5-yl)benzamide
• Synonyms: 4-{[2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl}-N-1,2,3-thiadiazol-5-ylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.002389
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.1499116
• LogD (pH = 7.4): 2.3813987
• Log P: 2.4813054
• Molar Refractivity: 104.6595 cm^3
• Polarizability: 38.253807 Å^3
• Polar Surface Area: 97.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.89
• LOG S: -3.62
• Polar Surface Area: 97.04 Å^2
• Rotatable Bonds: 5