1-[(3R,4R)-4-[2-(3-methylthiophen-2-yl)-1H-imidazol-1-yl]oxolan-3-yl]piperidine

• ChemBase ID: 417147
• Molecular Formular: C17H23N3OS
• Molecular Mass: 317.44902
• Monoisotopic Mass: 317.15618337
• SMILES: c1(n([C@@H]2[C@@H](N3CCCCC3)COC2)ccn1)c1c(ccs1)C
• Canonical SMILES: Cc1ccsc1c1nccn1[C@H]1COC[C@@H]1N1CCCCC1
• InChI: InChI=1S/C17H23N3OS/c1-13-5-10-22-16(13)17-18-6-9-20(17)15-12-21-11-14(15)19-7-3-2-4-8-19/h5-6,9-10,14-15H,2-4,7-8,11-12H2,1H3/t14-,15-/m0/s1
• InChIKey: KSVPEVYPGUXQBV-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R,4R)-4-[2-(3-methylthiophen-2-yl)-1H-imidazol-1-yl]oxolan-3-yl]piperidine
• IUPAC Traditional name: 1-[(3R,4R)-4-[2-(3-methylthiophen-2-yl)imidazol-1-yl]oxolan-3-yl]piperidine
• Synonyms: 1-{(3R*,4R*)-4-[2-(3-methyl-2-thienyl)-1H-imidazol-1-yl]tetrahydrofuran-3-yl}piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.16982798
• LogD (pH = 7.4): 2.0353723
• Log P: 3.1638358
• Molar Refractivity: 99.5182 cm^3
• Polarizability: 35.083263 Å^3
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.37
• LOG S: -3.38
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 3