{1-[1-(3,5,5-trimethylhexyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methanol

• ChemBase ID: 784116
• Molecular Formular: C17H32N4O
• Molecular Mass: 308.46218
• Monoisotopic Mass: 308.25761166
• SMILES: n1n(cc(n1)CO)C1CCN(CC1)CCC(CC(C)(C)C)C
• Canonical SMILES: OCc1nnn(c1)C1CCN(CC1)CCC(CC(C)(C)C)C
• InChI: InChI=1S/C17H32N4O/c1-14(11-17(2,3)4)5-8-20-9-6-16(7-10-20)21-12-15(13-22)18-19-21/h12,14,16,22H,5-11,13H2,1-4H3
• InChIKey: UIZXQCFLYZNJHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[1-(3,5,5-trimethylhexyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methanol
• IUPAC Traditional name: {1-[1-(3,5,5-trimethylhexyl)piperidin-4-yl]-1,2,3-triazol-4-yl}methanol
• Synonyms: {1-[1-(3,5,5-trimethylhexyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.902045
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9363283
• LogD (pH = 7.4): 0.3503899
• Log P: 2.4482799
• Molar Refractivity: 101.7111 cm^3
• Polarizability: 35.213634 Å^3
• Polar Surface Area: 54.18 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.33
• LOG S: -2.43
• Polar Surface Area: 54.18 Å^2
• Rotatable Bonds: 12