N-[(3,4-difluorophenyl)methyl]-3-[1-(1,2,5-thiadiazole-3-carbonyl)piperidin-3-yl]propanamide

• ChemBase ID: 551230
• Molecular Formular: C18H20F2N4O2S
• Molecular Mass: 394.4388064
• Monoisotopic Mass: 394.12750334
• SMILES: N1(C(=O)c2nsnc2)CC(CCC(=O)NCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: O=C(NCc1ccc(c(c1)F)F)CCC1CCCN(C1)C(=O)c1nsnc1
• InChI: InChI=1S/C18H20F2N4O2S/c19-14-5-3-13(8-15(14)20)9-21-17(25)6-4-12-2-1-7-24(11-12)18(26)16-10-22-27-23-16/h3,5,8,10,12H,1-2,4,6-7,9,11H2,(H,21,25)
• InChIKey: AUBRUWCKICQHIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3,4-difluorophenyl)methyl]-3-[1-(1,2,5-thiadiazole-3-carbonyl)piperidin-3-yl]propanamide
• IUPAC Traditional name: N-[(3,4-difluorophenyl)methyl]-3-[1-(1,2,5-thiadiazole-3-carbonyl)piperidin-3-yl]propanamide
• Synonyms: N-(3,4-difluorobenzyl)-3-[1-(1,2,5-thiadiazol-3-ylcarbonyl)-3-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.485693
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.250385
• LogD (pH = 7.4): 2.2503848
• Log P: 2.2503853
• Molar Refractivity: 98.5793 cm^3
• Polarizability: 36.30471 Å^3
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.93
• LOG S: -4.71
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 6