3-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-1-(piperidin-3-yl)urea

• ChemBase ID: 773344
• Molecular Formular: C15H19N5OS
• Molecular Mass: 317.40926
• Monoisotopic Mass: 317.13103125
• SMILES: s1c(nnc1NC(=O)NC1CNCCC1)c1c(C)cccc1
• Canonical SMILES: O=C(Nc1nnc(s1)c1ccccc1C)NC1CCCNC1
• InChI: InChI=1S/C15H19N5OS/c1-10-5-2-3-7-12(10)13-19-20-15(22-13)18-14(21)17-11-6-4-8-16-9-11/h2-3,5,7,11,16H,4,6,8-9H2,1H3,(H2,17,18,20,21)
• InChIKey: ZREJRTOZGJWACH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-1-(piperidin-3-yl)urea
• IUPAC Traditional name: 3-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-1-(piperidin-3-yl)urea
• Synonyms: N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-N'-piperidin-3-ylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.379197
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.97536653
• LogD (pH = 7.4): 0.107542925
• Log P: 1.9147964
• Molar Refractivity: 99.3773 cm^3
• Polarizability: 33.485653 Å^3
• Polar Surface Area: 78.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.37
• LOG S: -3.54
• Polar Surface Area: 78.94 Å^2
• Rotatable Bonds: 3