[3-(2-methoxyethyl)-1-(1H-1,2,3-triazole-5-carbonyl)piperidin-3-yl]methanol

• ChemBase ID: 646406
• Molecular Formular: C12H20N4O3
• Molecular Mass: 268.3122
• Monoisotopic Mass: 268.15354052
• SMILES: c1(C(=O)N2CC(CO)(CCC2)CCOC)[nH]nnc1
• Canonical SMILES: COCCC1(CO)CCCN(C1)C(=O)c1cnn[nH]1
• InChI: InChI=1S/C12H20N4O3/c1-19-6-4-12(9-17)3-2-5-16(8-12)11(18)10-7-13-15-14-10/h7,17H,2-6,8-9H2,1H3,(H,13,14,15)
• InChIKey: YMXIHRSTJRZQPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(2-methoxyethyl)-1-(1H-1,2,3-triazole-5-carbonyl)piperidin-3-yl]methanol
• IUPAC Traditional name: [3-(2-methoxyethyl)-1-(3H-1,2,3-triazole-4-carbonyl)piperidin-3-yl]methanol
• Synonyms: [3-(2-methoxyethyl)-1-(1H-1,2,3-triazol-5-ylcarbonyl)-3-piperidinyl]methanol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: -1.72
• LOG S: -1.0
• Polar Surface Area: 91.34 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 2

JChem

• Molar Refractivity: 70.919 cm^3
• Polarizability: 26.359463 Å^3
• Polar Surface Area: 91.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 6.1319733
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0104871
• LogD (pH = 7.4): -2.05039
• Log P: -0.92186725