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

• ChemBase ID: 580616
• Molecular Formular: C17H22N4O2S
• Molecular Mass: 346.44718
• Monoisotopic Mass: 346.14634696
• SMILES: n1c(NC(=O)N2CCC(C(O)(C)C)CC2)snc1c1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)C(O)(C)C)Nc1snc(n1)c1ccccc1
• InChI: InChI=1S/C17H22N4O2S/c1-17(2,23)13-8-10-21(11-9-13)16(22)19-15-18-14(20-24-15)12-6-4-3-5-7-12/h3-7,13,23H,8-11H2,1-2H3,(H,18,19,20,22)
• InChIKey: PVNLSFKIPVILKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.220227
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.0895205
• LogD (pH = 7.4): 3.0888958
• Log P: 3.0895295
• Molar Refractivity: 106.8965 cm^3
• Polarizability: 36.34522 Å^3
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.92
• LOG S: -3.37
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 3