3-[(3-propoxypiperidin-1-yl)methyl]-N-(1,3,4-thiadiazol-2-yl)benzamide

• ChemBase ID: 570574
• Molecular Formular: C18H24N4O2S
• Molecular Mass: 360.47376
• Monoisotopic Mass: 360.16199703
• SMILES: c1(NC(=O)c2cc(CN3CC(OCCC)CCC3)ccc2)scnn1
• Canonical SMILES: CCCOC1CCCN(C1)Cc1cccc(c1)C(=O)Nc1nncs1
• InChI: InChI=1S/C18H24N4O2S/c1-2-9-24-16-7-4-8-22(12-16)11-14-5-3-6-15(10-14)17(23)20-18-21-19-13-25-18/h3,5-6,10,13,16H,2,4,7-9,11-12H2,1H3,(H,20,21,23)
• InChIKey: JCSLEAWRVMJVPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3-propoxypiperidin-1-yl)methyl]-N-(1,3,4-thiadiazol-2-yl)benzamide
• IUPAC Traditional name: 3-[(3-propoxypiperidin-1-yl)methyl]-N-(1,3,4-thiadiazol-2-yl)benzamide
• Synonyms: 3-[(3-propoxypiperidin-1-yl)methyl]-N-1,3,4-thiadiazol-2-ylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.451757
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.40243867
• LogD (pH = 7.4): 2.1502845
• Log P: 2.763743
• Molar Refractivity: 102.466 cm^3
• Polarizability: 37.93843 Å^3
• Polar Surface Area: 67.35 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: 2.01
• LOG S: -3.54
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 7