2-{1-[(1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}piperidin-4-yl)methyl]-1H-1,2,3-triazol-4-yl}ethan-1-ol

• ChemBase ID: 727504
• Molecular Formular: C20H32N4O
• Molecular Mass: 344.49428
• Monoisotopic Mass: 344.25761166
• SMILES: n1nc(cn1CC1CCN(CC2=CC[C@@H]3C([C@H]2C3)(C)C)CC1)CCO
• Canonical SMILES: OCCc1nnn(c1)CC1CCN(CC1)CC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C20H32N4O/c1-20(2)17-4-3-16(19(20)11-17)13-23-8-5-15(6-9-23)12-24-14-18(7-10-25)21-22-24/h3,14-15,17,19,25H,4-13H2,1-2H3/t17-,19-/m0/s1
• InChIKey: GENAQQIQTDACHP-HKUYNNGSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}piperidin-4-yl)methyl]-1H-1,2,3-triazol-4-yl}ethan-1-ol
• IUPAC Traditional name: 2-{1-[(1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}piperidin-4-yl)methyl]-1,2,3-triazol-4-yl}ethanol
• Synonyms: 2-{1-[(1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-4-piperidinyl)methyl]-1H-1,2,3-triazol-4-yl}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.524856
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2894567
• LogD (pH = 7.4): -0.012261524
• Log P: 2.0982392
• Molar Refractivity: 112.8163 cm^3
• Polarizability: 38.96691 Å^3
• Polar Surface Area: 54.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.27
• LOG S: -2.64
• Polar Surface Area: 54.18 Å^2
• Rotatable Bonds: 6