N-{1-[1-(5-phenyl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]pyrrolidin-3-yl}acetamide

• ChemBase ID: 410403
• Molecular Formular: C19H25N5OS
• Molecular Mass: 371.4997
• Monoisotopic Mass: 371.17798145
• SMILES: s1c(nnc1c1ccccc1)N1CCC(N2CC(NC(=O)C)CC2)CC1
• Canonical SMILES: CC(=O)NC1CCN(C1)C1CCN(CC1)c1nnc(s1)c1ccccc1
• InChI: InChI=1S/C19H25N5OS/c1-14(25)20-16-7-10-24(13-16)17-8-11-23(12-9-17)19-22-21-18(26-19)15-5-3-2-4-6-15/h2-6,16-17H,7-13H2,1H3,(H,20,25)
• InChIKey: KLNFOFUNJFIRLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(5-phenyl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]pyrrolidin-3-yl}acetamide
• IUPAC Traditional name: N-{1-[1-(5-phenyl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]pyrrolidin-3-yl}acetamide
• Synonyms: N-{1-[1-(5-phenyl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]pyrrolidin-3-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.334651
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0165683
• LogD (pH = 7.4): 0.75634056
• Log P: 1.5622268
• Molar Refractivity: 115.804 cm^3
• Polarizability: 40.184837 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.52
• LOG S: -3.21
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 4