5-[4-(1-butyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-2-methyl-1,3-benzothiazole

• ChemBase ID: 398515
• Molecular Formular: C21H26N4OS
• Molecular Mass: 382.52234
• Monoisotopic Mass: 382.18273247
• SMILES: n1c(sc2c1cc(C(=O)N1CCC(c3n(ccn3)CCCC)CC1)cc2)C
• Canonical SMILES: CCCCn1ccnc1C1CCN(CC1)C(=O)c1ccc2c(c1)nc(s2)C
• InChI: InChI=1S/C21H26N4OS/c1-3-4-10-24-13-9-22-20(24)16-7-11-25(12-8-16)21(26)17-5-6-19-18(14-17)23-15(2)27-19/h5-6,9,13-14,16H,3-4,7-8,10-12H2,1-2H3
• InChIKey: OETVSLVPEHOTIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(1-butyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-2-methyl-1,3-benzothiazole
• IUPAC Traditional name: 5-[4-(1-butylimidazol-2-yl)piperidine-1-carbonyl]-2-methyl-1,3-benzothiazole
• Synonyms: 5-{[4-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]carbonyl}-2-methyl-1,3-benzothiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6747952
• LogD (pH = 7.4): 3.3257394
• Log P: 3.356401
• Molar Refractivity: 108.4032 cm^3
• Polarizability: 42.384674 Å^3
• Polar Surface Area: 51.02 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: 2.36
• LOG S: -4.0
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 5