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

• ChemBase ID: 718950
• Molecular Formular: C17H22N4O2S
• Molecular Mass: 346.44718
• Monoisotopic Mass: 346.14634696
• SMILES: n1c(NC(=O)N2CCC(C(Cc3ccccc3)O)CC2)snc1C
• Canonical SMILES: OC(C1CCN(CC1)C(=O)Nc1snc(n1)C)Cc1ccccc1
• InChI: InChI=1S/C17H22N4O2S/c1-12-18-16(24-20-12)19-17(23)21-9-7-14(8-10-21)15(22)11-13-5-3-2-4-6-13/h2-6,14-15,22H,7-11H2,1H3,(H,18,19,20,23)
• InChIKey: QSSVVUKPUGEVJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.235413
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.741592
• LogD (pH = 7.4): 2.7409937
• Log P: 2.7416058
• Molar Refractivity: 96.0906 cm^3
• Polarizability: 35.528687 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: 1.49
• LOG S: -3.0
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 4