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

• ChemBase ID: 713578
• Molecular Formular: C19H26N4O2S
• Molecular Mass: 374.50034
• Monoisotopic Mass: 374.17764709
• SMILES: n1c(NC(=O)N2CCC(C(CC(C)C)O)CC2)snc1c1ccccc1
• Canonical SMILES: OC(C1CCN(CC1)C(=O)Nc1snc(n1)c1ccccc1)CC(C)C
• InChI: InChI=1S/C19H26N4O2S/c1-13(2)12-16(24)14-8-10-23(11-9-14)19(25)21-18-20-17(22-26-18)15-6-4-3-5-7-15/h3-7,13-14,16,24H,8-12H2,1-2H3,(H,20,21,22,25)
• InChIKey: QJCAHNCYCJABBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.220225
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.1559587
• LogD (pH = 7.4): 4.155334
• Log P: 4.1559677
• Molar Refractivity: 115.9319 cm^3
• Polarizability: 40.020164 Å^3
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.98
• LOG S: -4.47
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 5