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

• ChemBase ID: 763834
• Molecular Formular: C19H22N4S
• Molecular Mass: 338.46978
• Monoisotopic Mass: 338.15651772
• SMILES: c1(n(Cc2ncsc2)ccn1)C1CN(Cc2ccccc2)CCC1
• Canonical SMILES: c1ccc(cc1)CN1CCCC(C1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C19H22N4S/c1-2-5-16(6-3-1)11-22-9-4-7-17(12-22)19-20-8-10-23(19)13-18-14-24-15-21-18/h1-3,5-6,8,10,14-15,17H,4,7,9,11-13H2
• InChIKey: BWGPCSCLJZQKSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine
• IUPAC Traditional name: 1-benzyl-3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidine
• Synonyms: 1-benzyl-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): -0.67992014
• LogD (pH = 7.4): 1.2075144
• Log P: 3.0332608
• Molar Refractivity: 97.8339 cm^3
• Polarizability: 37.62507 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: 1.99
• LOG S: -2.36
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 5