N-(dimethyl-1H-1,2,4-triazol-3-yl)-4-(1-hydroxy-2-methylpropyl)piperidine-1-carboxamide

• ChemBase ID: 753181
• Molecular Formular: C14H25N5O2
• Molecular Mass: 295.3806
• Monoisotopic Mass: 295.20082507
• SMILES: c1(nc(n(n1)C)C)NC(=O)N1CCC(C(C(C)C)O)CC1
• Canonical SMILES: CC(C(C1CCN(CC1)C(=O)Nc1nn(c(n1)C)C)O)C
• InChI: InChI=1S/C14H25N5O2/c1-9(2)12(20)11-5-7-19(8-6-11)14(21)16-13-15-10(3)18(4)17-13/h9,11-12,20H,5-8H2,1-4H3,(H,16,17,21)
• InChIKey: LAOCVMNQRBKIFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(dimethyl-1H-1,2,4-triazol-3-yl)-4-(1-hydroxy-2-methylpropyl)piperidine-1-carboxamide
• IUPAC Traditional name: N-(dimethyl-1,2,4-triazol-3-yl)-4-(1-hydroxy-2-methylpropyl)piperidine-1-carboxamide
• Synonyms: N-(1,5-dimethyl-1H-1,2,4-triazol-3-yl)-4-(1-hydroxy-2-methylpropyl)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.6514225
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.95068383
• LogD (pH = 7.4): 0.9506614
• Log P: 0.95068455
• Molar Refractivity: 93.812 cm^3
• Polarizability: 30.473404 Å^3
• Polar Surface Area: 83.28 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: 0.51
• LOG S: -1.79
• Polar Surface Area: 83.28 Å^2
• Rotatable Bonds: 3