2,2-dimethylpropyl 4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carboxylate

• ChemBase ID: 855342
• Molecular Formular: C18H26N4O2S
• Molecular Mass: 362.48964
• Monoisotopic Mass: 362.17764709
• SMILES: n1(c(ncc1)C1CCN(C(=O)OCC(C)(C)C)CC1)Cc1ncsc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1Cc1cscn1)OCC(C)(C)C
• InChI: InChI=1S/C18H26N4O2S/c1-18(2,3)12-24-17(23)21-7-4-14(5-8-21)16-19-6-9-22(16)10-15-11-25-13-20-15/h6,9,11,13-14H,4-5,7-8,10,12H2,1-3H3
• InChIKey: NDQYKGAEEURECD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethylpropyl 4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carboxylate
• IUPAC Traditional name: 2,2-dimethylpropyl 4-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidine-1-carboxylate
• Synonyms: 2,2-dimethylpropyl 4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]-1-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9663107
• LogD (pH = 7.4): 2.5939767
• Log P: 2.6213696
• Molar Refractivity: 97.4124 cm^3
• Polarizability: 37.72741 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.73
• LOG S: -3.32
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 6