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

• ChemBase ID: 853241
• Molecular Formular: C13H22N4O3
• Molecular Mass: 282.33878
• Monoisotopic Mass: 282.16919058
• SMILES: c1(C(=O)N2CC(CO)(CCC2)CCCOC)[nH]nnc1
• Canonical SMILES: COCCCC1(CO)CCCN(C1)C(=O)c1cnn[nH]1
• InChI: InChI=1S/C13H22N4O3/c1-20-7-3-5-13(10-18)4-2-6-17(9-13)12(19)11-8-14-16-15-11/h8,18H,2-7,9-10H2,1H3,(H,14,15,16)
• InChIKey: GGYRVOOZKFZVOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.131974
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.56591815
• LogD (pH = 7.4): -1.6058207
• Log P: -0.47729862
• Molar Refractivity: 75.52 cm^3
• Polarizability: 28.185492 Å^3
• Polar Surface Area: 91.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.53
• LOG S: -1.26
• Polar Surface Area: 91.34 Å^2
• Rotatable Bonds: 6