2-[1-(piperidin-4-yl)-1H-1,2,3-triazole-4-carbonyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase ID: 651364
• Molecular Formular: C16H24N6O2
• Molecular Mass: 332.40076
• Monoisotopic Mass: 332.19607404
• SMILES: c1(nnn(c1)C1CCNCC1)C(=O)N1CC2(C(=O)NCCC2)CC1
• Canonical SMILES: O=C1NCCCC21CCN(C2)C(=O)c1nnn(c1)C1CCNCC1
• InChI: InChI=1S/C16H24N6O2/c23-14(13-10-22(20-19-13)12-2-7-17-8-3-12)21-9-5-16(11-21)4-1-6-18-15(16)24/h10,12,17H,1-9,11H2,(H,18,24)
• InChIKey: QJZQUFNPEVQBHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(piperidin-4-yl)-1H-1,2,3-triazole-4-carbonyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC Traditional name: 2-[1-(piperidin-4-yl)-1,2,3-triazole-4-carbonyl]-2,7-diazaspiro[4.5]decan-6-one
• Synonyms: 2-{[1-(4-piperidinyl)-1H-1,2,3-triazol-4-yl]carbonyl}-2,7-diazaspiro[4.5]decan-6-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.680755
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.1482396
• LogD (pH = 7.4): -3.532336
• Log P: -0.92393607
• Molar Refractivity: 99.6908 cm^3
• Polarizability: 33.583313 Å^3
• Polar Surface Area: 92.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -2.95
• LOG S: -0.41
• Polar Surface Area: 92.15 Å^2
• Rotatable Bonds: 2