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

• ChemBase ID: 521013
• Molecular Formular: C17H24N4S
• Molecular Mass: 316.46426
• Monoisotopic Mass: 316.17216779
• SMILES: n1(c(ncc1)C1CCN(CC=C(C)C)CC1)Cc1ncsc1
• Canonical SMILES: CC(=CCN1CCC(CC1)c1nccn1Cc1cscn1)C
• InChI: InChI=1S/C17H24N4S/c1-14(2)3-7-20-8-4-15(5-9-20)17-18-6-10-21(17)11-16-12-22-13-19-16/h3,6,10,12-13,15H,4-5,7-9,11H2,1-2H3
• InChIKey: QTWYYOLWKKKJRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methylbut-2-en-1-yl)-4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine
• IUPAC Traditional name: 1-(3-methylbut-2-en-1-yl)-4-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidine
• Synonyms: 1-(3-methyl-2-buten-1-yl)-4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.0817963
• LogD (pH = 7.4): 1.1526427
• Log P: 2.5141263
• Molar Refractivity: 92.4935 cm^3
• Polarizability: 35.157047 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.25
• LOG S: -2.42
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 5