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

• ChemBase ID: 599310
• Molecular Formular: C21H24N4S
• Molecular Mass: 364.50706
• Monoisotopic Mass: 364.17216779
• SMILES: c1(n(Cc2ncsc2)ccn1)C1CN(C/C=C/c2ccccc2)CCC1
• Canonical SMILES: c1ccc(cc1)/C=C/CN1CCCC(C1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C21H24N4S/c1-2-6-18(7-3-1)8-4-11-24-12-5-9-19(14-24)21-22-10-13-25(21)15-20-16-26-17-23-20/h1-4,6-8,10,13,16-17,19H,5,9,11-12,14-15H2/b8-4+
• InChIKey: VSSAXAMXDGPPCQ-XBXARRHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2E)-3-phenylprop-2-en-1-yl]-3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine
• IUPAC Traditional name: 1-[(2E)-3-phenylprop-2-en-1-yl]-3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidine
• Synonyms: 1-[(2E)-3-phenyl-2-propen-1-yl]-3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.50097203
• LogD (pH = 7.4): 2.5595882
• Log P: 3.6431766
• Molar Refractivity: 108.1525 cm^3
• Polarizability: 41.148693 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.7
• LOG S: -3.15
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 6