2-(1,3-benzoxazol-2-ylsulfanyl)-1-[4-(1H-imidazol-2-yl)piperidin-1-yl]butan-1-one

• ChemBase ID: 571048
• Molecular Formular: C19H22N4O2S
• Molecular Mass: 370.46858
• Monoisotopic Mass: 370.14634696
• SMILES: c1(nc2c(o1)cccc2)SC(C(=O)N1CCC(c2ncc[nH]2)CC1)CC
• Canonical SMILES: CCC(C(=O)N1CCC(CC1)c1ncc[nH]1)Sc1nc2c(o1)cccc2
• InChI: InChI=1S/C19H22N4O2S/c1-2-16(26-19-22-14-5-3-4-6-15(14)25-19)18(24)23-11-7-13(8-12-23)17-20-9-10-21-17/h3-6,9-10,13,16H,2,7-8,11-12H2,1H3,(H,20,21)
• InChIKey: URUPHLJSYXYRPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[4-(1H-imidazol-2-yl)piperidin-1-yl]butan-1-one
• IUPAC Traditional name: 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[4-(1H-imidazol-2-yl)piperidin-1-yl]butan-1-one
• Synonyms: 2-[(1-{[4-(1H-imidazol-2-yl)piperidin-1-yl]carbonyl}propyl)thio]-1,3-benzoxazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.896138
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.036719
• LogD (pH = 7.4): 2.7597282
• Log P: 2.804975
• Molar Refractivity: 101.0127 cm^3
• Polarizability: 40.36994 Å^3
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.29
• LOG S: -4.71
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 5