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

• ChemBase ID: 741839
• Molecular Formular: C19H24N4O3S
• Molecular Mass: 388.48386
• Monoisotopic Mass: 388.15691165
• SMILES: N1(C(=O)c2nsnc2)CC(CCC(=O)NCc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CNC(=O)CCC1CCCN(C1)C(=O)c1nsnc1
• InChI: InChI=1S/C19H24N4O3S/c1-26-16-6-2-4-15(10-16)11-20-18(24)8-7-14-5-3-9-23(13-14)19(25)17-12-21-27-22-17/h2,4,6,10,12,14H,3,5,7-9,11,13H2,1H3,(H,20,24)
• InChIKey: JOEZNWUAZYRTJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.628409
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8073099
• LogD (pH = 7.4): 1.80731
• Log P: 1.80731
• Molar Refractivity: 104.6097 cm^3
• Polarizability: 39.34066 Å^3
• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.63
• LOG S: -3.89
• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 6