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

• ChemBase ID: 483687
• Molecular Formular: C17H22N4O2S
• Molecular Mass: 346.44718
• Monoisotopic Mass: 346.14634696
• SMILES: n1(c(ncc1)C1CCN(C(=O)C2COCC2)CC1)Cc1ncsc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1Cc1cscn1)C1COCC1
• InChI: InChI=1S/C17H22N4O2S/c22-17(14-3-8-23-10-14)20-5-1-13(2-6-20)16-18-4-7-21(16)9-15-11-24-12-19-15/h4,7,11-14H,1-3,5-6,8-10H2
• InChIKey: MLKPHENLWANSJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(oxolane-3-carbonyl)-4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine
• IUPAC Traditional name: 1-(oxolane-3-carbonyl)-4-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidine
• Synonyms: 1-(tetrahydro-3-furanylcarbonyl)-4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.14294024
• LogD (pH = 7.4): 0.48472607
• Log P: 0.5121191
• Molar Refractivity: 91.6422 cm^3
• Polarizability: 35.176624 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 4

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.36
• LOG S: -2.73
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 4