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

• ChemBase ID: 762417
• Molecular Formular: C14H24N4O2S
• Molecular Mass: 312.43096
• Monoisotopic Mass: 312.16199703
• SMILES: n1c(NC(=O)N2CCC(C(CC(C)C)O)CC2)snc1C
• Canonical SMILES: CC(CC(C1CCN(CC1)C(=O)Nc1snc(n1)C)O)C
• InChI: InChI=1S/C14H24N4O2S/c1-9(2)8-12(19)11-4-6-18(7-5-11)14(20)16-13-15-10(3)17-21-13/h9,11-12,19H,4-8H2,1-3H3,(H,15,16,17,20)
• InChIKey: VVZDEUZFZWMBSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.2354145
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3126147
• LogD (pH = 7.4): 2.3120162
• Log P: 2.3126283
• Molar Refractivity: 85.1452 cm^3
• Polarizability: 31.56887 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: 1.38
• LOG S: -2.66
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 4