3-{[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]amino}-2,3-dihydro-1λ6-thiophene-1,1-dione

• ChemBase ID: 461765
• Molecular Formular: C16H19N3O3S
• Molecular Mass: 333.40536
• Monoisotopic Mass: 333.11471248
• SMILES: c1(nc2c(o1)cccc2)N1CCC(NC2CS(=O)(=O)C=C2)CC1
• Canonical SMILES: O=S1(=O)C=CC(C1)NC1CCN(CC1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C16H19N3O3S/c20-23(21)10-7-13(11-23)17-12-5-8-19(9-6-12)16-18-14-3-1-2-4-15(14)22-16/h1-4,7,10,12-13,17H,5-6,8-9,11H2
• InChIKey: PHACOIAZBPRLLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]amino}-2,3-dihydro-1λ^6-thiophene-1,1-dione
• IUPAC Traditional name: 3-{[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]amino}-2,3-dihydro-1λ^6-thiophene-1,1-dione
• Synonyms: 1-(1,3-benzoxazol-2-yl)-N-(1,1-dioxido-2,3-dihydro-3-thienyl)piperidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.861946
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4965076
• LogD (pH = 7.4): 0.22897343
• Log P: 0.8521658
• Molar Refractivity: 87.2425 cm^3
• Polarizability: 35.53635 Å^3
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.16
• LOG S: -1.61
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 3