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

• ChemBase ID: 864010
• Molecular Formular: C13H20N4O3S
• Molecular Mass: 312.3879
• Monoisotopic Mass: 312.12561152
• SMILES: n1c(NC(=O)N2CCC(CC2)CCC(=O)OC)snc1C
• Canonical SMILES: COC(=O)CCC1CCN(CC1)C(=O)Nc1snc(n1)C
• InChI: InChI=1S/C13H20N4O3S/c1-9-14-12(21-16-9)15-13(19)17-7-5-10(6-8-17)3-4-11(18)20-2/h10H,3-8H2,1-2H3,(H,14,15,16,19)
• InChIKey: KPVZKKRQMCLACX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-{1-[(3-methyl-1,2,4-thiadiazol-5-yl)carbamoyl]piperidin-4-yl}propanoate
• IUPAC Traditional name: methyl 3-{1-[(3-methyl-1,2,4-thiadiazol-5-yl)carbamoyl]piperidin-4-yl}propanoate
• Synonyms: methyl 3-(1-{[(3-methyl-1,2,4-thiadiazol-5-yl)amino]carbonyl}piperidin-4-yl)propanoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.235428
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6667389
• LogD (pH = 7.4): 1.6661404
• Log P: 1.6667525
• Molar Refractivity: 80.8376 cm^3
• Polarizability: 29.946035 Å^3
• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.09
• LOG S: -2.41
• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 5