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

• ChemBase ID: 484565
• Molecular Formular: C19H22F2N4O2S
• Molecular Mass: 408.4653864
• Monoisotopic Mass: 408.1431534
• SMILES: c1(C(=O)N2CC(CCC(=O)NCc3cc(c(cc3)F)F)CCC2)c(nns1)C
• Canonical SMILES: O=C(NCc1ccc(c(c1)F)F)CCC1CCCN(C1)C(=O)c1snnc1C
• InChI: InChI=1S/C19H22F2N4O2S/c1-12-18(28-24-23-12)19(27)25-8-2-3-13(11-25)5-7-17(26)22-10-14-4-6-15(20)16(21)9-14/h4,6,9,13H,2-3,5,7-8,10-11H2,1H3,(H,22,26)
• InChIKey: HRQWFCGTNRMMHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.569075
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3346303
• LogD (pH = 7.4): 2.3346303
• Log P: 2.3346305
• Molar Refractivity: 102.8487 cm^3
• Polarizability: 38.03809 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: 1.24
• LOG S: -4.82
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 6