4-[hydroxy(pyridin-2-yl)methyl]-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide

• ChemBase ID: 539841
• Molecular Formular: C15H19N5O2S
• Molecular Mass: 333.40866
• Monoisotopic Mass: 333.12594587
• SMILES: n1c(NC(=O)N2CCC(C(c3ncccc3)O)CC2)snc1C
• Canonical SMILES: O=C(N1CCC(CC1)C(c1ccccn1)O)Nc1snc(n1)C
• InChI: InChI=1S/C15H19N5O2S/c1-10-17-14(23-19-10)18-15(22)20-8-5-11(6-9-20)13(21)12-4-2-3-7-16-12/h2-4,7,11,13,21H,5-6,8-9H2,1H3,(H,17,18,19,22)
• InChIKey: WRINRMMPIVPMFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[hydroxy(pyridin-2-yl)methyl]-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide
• IUPAC Traditional name: 4-[hydroxy(pyridin-2-yl)methyl]-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide
• Synonyms: 4-[hydroxy(pyridin-2-yl)methyl]-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.235214
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4569744
• LogD (pH = 7.4): 1.5053742
• Log P: 1.5066508
• Molar Refractivity: 88.7316 cm^3
• Polarizability: 32.906242 Å^3
• Polar Surface Area: 91.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.24
• LOG S: -1.44
• Polar Surface Area: 91.24 Å^2
• Rotatable Bonds: 3