3-ethyl-3-(hydroxymethyl)-N-(3-phenyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide

• ChemBase ID: 779179
• Molecular Formular: C17H22N4O2S
• Molecular Mass: 346.44718
• Monoisotopic Mass: 346.14634696
• SMILES: n1c(NC(=O)N2CC(CO)(CCC2)CC)snc1c1ccccc1
• Canonical SMILES: CCC1(CO)CCCN(C1)C(=O)Nc1snc(n1)c1ccccc1
• InChI: InChI=1S/C17H22N4O2S/c1-2-17(12-22)9-6-10-21(11-17)16(23)19-15-18-14(20-24-15)13-7-4-3-5-8-13/h3-5,7-8,22H,2,6,9-12H2,1H3,(H,18,19,20,23)
• InChIKey: XDVBANPCEMOLAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-3-(hydroxymethyl)-N-(3-phenyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide
• IUPAC Traditional name: 3-ethyl-3-(hydroxymethyl)-N-(3-phenyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide
• Synonyms: 3-ethyl-3-(hydroxymethyl)-N-(3-phenyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.219139
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.5244174
• LogD (pH = 7.4): 3.523791
• Log P: 3.5244265
• Molar Refractivity: 106.6846 cm^3
• Polarizability: 36.34522 Å^3
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.26
• LOG S: -3.66
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 4