2-[({5-[1-(2-amino-2-methylpropyl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)(methyl)amino]ethan-1-ol

• ChemBase ID: 325320
• Molecular Formular: C16H32N6O
• Molecular Mass: 324.46488
• Monoisotopic Mass: 324.26375967
• SMILES: n1(c(nnc1C1CCN(CC(N)(C)C)CC1)CN(CCO)C)C
• Canonical SMILES: OCCN(Cc1nnc(n1C)C1CCN(CC1)CC(N)(C)C)C
• InChI: InChI=1S/C16H32N6O/c1-16(2,17)12-22-7-5-13(6-8-22)15-19-18-14(21(15)4)11-20(3)9-10-23/h13,23H,5-12,17H2,1-4H3
• InChIKey: DAAJKXAYSAWCFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[({5-[1-(2-amino-2-methylpropyl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)(methyl)amino]ethan-1-ol
• IUPAC Traditional name: 2-[({5-[1-(2-amino-2-methylpropyl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl}methyl)(methyl)amino]ethanol
• Synonyms: 2-[({5-[1-(2-amino-2-methylpropyl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)(methyl)amino]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.593014
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -6.450467
• LogD (pH = 7.4): -3.6149757
• Log P: -1.0476801
• Molar Refractivity: 95.4615 cm^3
• Polarizability: 36.354927 Å^3
• Polar Surface Area: 83.44 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.15
• LOG S: -0.69
• Polar Surface Area: 83.44 Å^2
• Rotatable Bonds: 7