3-({[1-(4-ethyl-1,2,3-thiadiazole-5-carbonyl)piperidin-4-yl]oxy}methyl)pyridine

• ChemBase ID: 726420
• Molecular Formular: C16H20N4O2S
• Molecular Mass: 332.4206
• Monoisotopic Mass: 332.1306969
• SMILES: c1(C(=O)N2CCC(CC2)OCc2cnccc2)c(nns1)CC
• Canonical SMILES: CCc1nnsc1C(=O)N1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C16H20N4O2S/c1-2-14-15(23-19-18-14)16(21)20-8-5-13(6-9-20)22-11-12-4-3-7-17-10-12/h3-4,7,10,13H,2,5-6,8-9,11H2,1H3
• InChIKey: PLJUBTNFSXWOJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[1-(4-ethyl-1,2,3-thiadiazole-5-carbonyl)piperidin-4-yl]oxy}methyl)pyridine
• IUPAC Traditional name: 3-({[1-(4-ethyl-1,2,3-thiadiazole-5-carbonyl)piperidin-4-yl]oxy}methyl)pyridine
• Synonyms: 3-[({1-[(4-ethyl-1,2,3-thiadiazol-5-yl)carbonyl]-4-piperidinyl}oxy)methyl]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.2321588
• LogD (pH = 7.4): 1.2914827
• Log P: 1.2923081
• Molar Refractivity: 89.1615 cm^3
• Polarizability: 33.46886 Å^3
• Polar Surface Area: 68.21 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: 0.74
• LOG S: -0.96
• Polar Surface Area: 68.21 Å^2
• Rotatable Bonds: 5