1-(2-benzyl-1,3-thiazole-4-carbonyl)-3-(1-methyl-1H-imidazol-2-yl)piperidine

• ChemBase ID: 508302
• Molecular Formular: C20H22N4OS
• Molecular Mass: 366.47988
• Monoisotopic Mass: 366.15143234
• SMILES: c1(nc(sc1)Cc1ccccc1)C(=O)N1CC(c2n(ccn2)C)CCC1
• Canonical SMILES: O=C(c1csc(n1)Cc1ccccc1)N1CCCC(C1)c1nccn1C
• InChI: InChI=1S/C20H22N4OS/c1-23-11-9-21-19(23)16-8-5-10-24(13-16)20(25)17-14-26-18(22-17)12-15-6-3-2-4-7-15/h2-4,6-7,9,11,14,16H,5,8,10,12-13H2,1H3
• InChIKey: GBLYXBIQXVLOEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-benzyl-1,3-thiazole-4-carbonyl)-3-(1-methyl-1H-imidazol-2-yl)piperidine
• IUPAC Traditional name: 1-(2-benzyl-1,3-thiazole-4-carbonyl)-3-(1-methylimidazol-2-yl)piperidine
• Synonyms: 1-[(2-benzyl-1,3-thiazol-4-yl)carbonyl]-3-(1-methyl-1H-imidazol-2-yl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2447832
• LogD (pH = 7.4): 2.8963819
• Log P: 2.9271662
• Molar Refractivity: 102.8632 cm^3
• Polarizability: 38.955956 Å^3
• Polar Surface Area: 51.02 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: 1.22
• LOG S: -2.91
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 4