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

• ChemBase ID: 375818
• Molecular Formular: C15H22N4S
• Molecular Mass: 290.42698
• Monoisotopic Mass: 290.15651772
• SMILES: c1(n(ccn1)C(C)C)C1CN(Cc2ncsc2)CCC1
• Canonical SMILES: CC(n1ccnc1C1CCCN(C1)Cc1cscn1)C
• InChI: InChI=1S/C15H22N4S/c1-12(2)19-7-5-16-15(19)13-4-3-6-18(8-13)9-14-10-20-11-17-14/h5,7,10-13H,3-4,6,8-9H2,1-2H3
• InChIKey: FMRDYLFWDGOUGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(propan-2-yl)-1H-imidazol-2-yl]-1-(1,3-thiazol-4-ylmethyl)piperidine
• IUPAC Traditional name: 3-(1-isopropylimidazol-2-yl)-1-(1,3-thiazol-4-ylmethyl)piperidine
• Synonyms: 3-(1-isopropyl-1H-imidazol-2-yl)-1-(1,3-thiazol-4-ylmethyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.10409977
• LogD (pH = 7.4): 1.7299783
• Log P: 2.0821707
• Molar Refractivity: 82.3887 cm^3
• Polarizability: 31.72006 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.1
• LOG S: -1.25
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 4