1-(1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}piperidin-4-yl)-N-(2-hydroxyethyl)-N-methyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 609750
• Molecular Formular: C21H33N5O2
• Molecular Mass: 387.51902
• Monoisotopic Mass: 387.26342532
• SMILES: c1(nnn(c1)C1CCN(CC2=CC[C@@H]3C([C@H]2C3)(C)C)CC1)C(=O)N(CCO)C
• Canonical SMILES: OCCN(C(=O)c1nnn(c1)C1CCN(CC1)CC1=CC[C@H]2C[C@@H]1C2(C)C)C
• InChI: InChI=1S/C21H33N5O2/c1-21(2)16-5-4-15(18(21)12-16)13-25-8-6-17(7-9-25)26-14-19(22-23-26)20(28)24(3)10-11-27/h4,14,16-18,27H,5-13H2,1-3H3/t16-,18-/m0/s1
• InChIKey: DZHVGGXZEIUGLM-WMZOPIPTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}piperidin-4-yl)-N-(2-hydroxyethyl)-N-methyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-(1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}piperidin-4-yl)-N-(2-hydroxyethyl)-N-methyl-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-4-piperidinyl)-N-(2-hydroxyethyl)-N-methyl-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.574153
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.2180347
• LogD (pH = 7.4): -0.74283606
• Log P: 1.0802443
• Molar Refractivity: 121.7973 cm^3
• Polarizability: 41.9013 Å^3
• Polar Surface Area: 74.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.8
• LOG S: -3.31
• Polar Surface Area: 74.49 Å^2
• Rotatable Bonds: 6