N-(4-fluoro-2-methylphenyl)-3-[1-(1,2,3-thiadiazole-4-carbonyl)piperidin-3-yl]propanamide

• ChemBase ID: 382127
• Molecular Formular: C18H21FN4O2S
• Molecular Mass: 376.4483432
• Monoisotopic Mass: 376.13692515
• SMILES: c1(C(=O)N2CC(CCC(=O)Nc3c(cc(cc3)F)C)CCC2)nnsc1
• Canonical SMILES: O=C(Nc1ccc(cc1C)F)CCC1CCCN(C1)C(=O)c1csnn1
• InChI: InChI=1S/C18H21FN4O2S/c1-12-9-14(19)5-6-15(12)20-17(24)7-4-13-3-2-8-23(10-13)18(25)16-11-26-22-21-16/h5-6,9,11,13H,2-4,7-8,10H2,1H3,(H,20,24)
• InChIKey: MRAMPSHTCPXHHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.6285515
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1204858
• LogD (pH = 7.4): 3.120486
• Log P: 3.120486
• Molar Refractivity: 99.8717 cm^3
• Polarizability: 36.441055 Å^3
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.99
• LOG S: -5.2
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 5