1-[4-phenyl-1-(1,2,5-thiadiazole-3-carbonyl)piperidin-4-yl]ethan-1-one

• ChemBase ID: 504459
• Molecular Formular: C16H17N3O2S
• Molecular Mass: 315.39008
• Monoisotopic Mass: 315.1041478
• SMILES: c1(C(=O)N2CCC(CC2)(C(=O)C)c2ccccc2)nsnc1
• Canonical SMILES: O=C(c1cnsn1)N1CCC(CC1)(C(=O)C)c1ccccc1
• InChI: InChI=1S/C16H17N3O2S/c1-12(20)16(13-5-3-2-4-6-13)7-9-19(10-8-16)15(21)14-11-17-22-18-14/h2-6,11H,7-10H2,1H3
• InChIKey: KQZFEFIIEWCKGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-phenyl-1-(1,2,5-thiadiazole-3-carbonyl)piperidin-4-yl]ethan-1-one
• IUPAC Traditional name: 1-[4-phenyl-1-(1,2,5-thiadiazole-3-carbonyl)piperidin-4-yl]ethanone
• Synonyms: 1-[4-phenyl-1-(1,2,5-thiadiazol-3-ylcarbonyl)-4-piperidinyl]ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.935661
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1320946
• LogD (pH = 7.4): 2.1320946
• Log P: 2.1320946
• Molar Refractivity: 85.863 cm^3
• Polarizability: 31.981222 Å^3
• Polar Surface Area: 63.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.14
• LOG S: -3.33
• Polar Surface Area: 63.16 Å^2
• Rotatable Bonds: 3