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

• ChemBase ID: 542832
• Molecular Formular: C18H33N5O
• Molecular Mass: 335.48752
• Monoisotopic Mass: 335.2685107
• SMILES: n1(c(nnc1C1CCN(CC1)C1CCCCC1)CN(CCO)C)C
• Canonical SMILES: OCCN(Cc1nnc(n1C)C1CCN(CC1)C1CCCCC1)C
• InChI: InChI=1S/C18H33N5O/c1-21(12-13-24)14-17-19-20-18(22(17)2)15-8-10-23(11-9-15)16-6-4-3-5-7-16/h15-16,24H,3-14H2,1-2H3
• InChIKey: AOWQLLPQSRRWLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.593014
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.4789517
• LogD (pH = 7.4): -1.4543381
• Log P: 0.8514225
• Molar Refractivity: 99.4689 cm^3
• Polarizability: 37.781677 Å^3
• Polar Surface Area: 57.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.2
• LOG S: -2.52
• Polar Surface Area: 57.42 Å^2
• Rotatable Bonds: 6