N-(2-hydroxyethyl)-1-[1-(6-methylpyridine-2-carbonyl)piperidin-4-yl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 591505
• Molecular Formular: C17H22N6O3
• Molecular Mass: 358.39498
• Monoisotopic Mass: 358.17533859
• SMILES: c1(nnn(c1)C1CCN(C(=O)c2nc(ccc2)C)CC1)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1nnn(c1)C1CCN(CC1)C(=O)c1cccc(n1)C
• InChI: InChI=1S/C17H22N6O3/c1-12-3-2-4-14(19-12)17(26)22-8-5-13(6-9-22)23-11-15(20-21-23)16(25)18-7-10-24/h2-4,11,13,24H,5-10H2,1H3,(H,18,25)
• InChIKey: LASWXXHDSUUMLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-hydroxyethyl)-1-[1-(6-methylpyridine-2-carbonyl)piperidin-4-yl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-(2-hydroxyethyl)-1-[1-(6-methylpyridine-2-carbonyl)piperidin-4-yl]-1,2,3-triazole-4-carboxamide
• Synonyms: N-(2-hydroxyethyl)-1-{1-[(6-methylpyridin-2-yl)carbonyl]piperidin-4-yl}-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.95
• LOG S: -1.46
• Polar Surface Area: 113.24 Å^2
• Rotatable Bonds: 5

JChem

• H Donor: 2
• LogD (pH = 5.5): -0.8023706
• LogD (pH = 7.4): -0.8023029
• Log P: -0.80228233
• Molar Refractivity: 105.6692 cm^3
• Polarizability: 35.288544 Å^3
• Polar Surface Area: 113.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 11.695587
• H Acceptors: 6