6-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-1,3-benzothiazole

• ChemBase ID: 361081
• Molecular Formular: C19H22N4O2S
• Molecular Mass: 370.46858
• Monoisotopic Mass: 370.14634696
• SMILES: c1(C2CN(C(=O)c3cc4scnc4cc3)CCC2)n(ccn1)CCOC
• Canonical SMILES: COCCn1ccnc1C1CCCN(C1)C(=O)c1ccc2c(c1)scn2
• InChI: InChI=1S/C19H22N4O2S/c1-25-10-9-22-8-6-20-18(22)15-3-2-7-23(12-15)19(24)14-4-5-16-17(11-14)26-13-21-16/h4-6,8,11,13,15H,2-3,7,9-10,12H2,1H3
• InChIKey: QXDKFAOAVKVTDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-1,3-benzothiazole
• IUPAC Traditional name: 6-{3-[1-(2-methoxyethyl)imidazol-2-yl]piperidine-1-carbonyl}-1,3-benzothiazole
• Synonyms: 6-({3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}carbonyl)-1,3-benzothiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3596932
• LogD (pH = 7.4): 1.9905474
• Log P: 2.0183692
• Molar Refractivity: 100.9784 cm^3
• Polarizability: 39.485992 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.43
• LOG S: -2.27
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 5