1-{1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]piperidin-3-yl}pyrrolidin-2-one

• ChemBase ID: 779048
• Molecular Formular: C13H20N4OS
• Molecular Mass: 280.3891
• Monoisotopic Mass: 280.13578228
• SMILES: c1(nnc(s1)C)CN1CC(N2C(=O)CCC2)CCC1
• Canonical SMILES: O=C1CCCN1C1CCCN(C1)Cc1nnc(s1)C
• InChI: InChI=1S/C13H20N4OS/c1-10-14-15-12(19-10)9-16-6-2-4-11(8-16)17-7-3-5-13(17)18/h11H,2-9H2,1H3
• InChIKey: ZBZCBVZNSRNVAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 0.37
• LOG S: -1.56
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 0

JChem

• Molar Refractivity: 76.0964 cm^3
• Polarizability: 28.734562 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.041458
• LogD (pH = 7.4): -0.20936878
• Log P: -0.17597379