3-{2-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-oxoethyl}-2,3-dihydro-1λ6-thiophene-1,1-dione

• ChemBase ID: 517056
• Molecular Formular: C19H23N3O3S
• Molecular Mass: 373.46922
• Monoisotopic Mass: 373.14601261
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CCN(C(=O)CC2C=CS(=O)(=O)C2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nc2c([nH]1)cccc2C)CC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C19H23N3O3S/c1-13-3-2-4-16-18(13)21-19(20-16)15-5-8-22(9-6-15)17(23)11-14-7-10-26(24,25)12-14/h2-4,7,10,14-15H,5-6,8-9,11-12H2,1H3,(H,20,21)
• InChIKey: UZYSDQJIJIHUAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-oxoethyl}-2,3-dihydro-1λ^6-thiophene-1,1-dione
• IUPAC Traditional name: 3-{2-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-oxoethyl}-2,3-dihydro-1λ^6-thiophene-1,1-dione
• Synonyms: 2-{1-[(1,1-dioxido-2,3-dihydro-3-thienyl)acetyl]-4-piperidinyl}-4-methyl-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.263862
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.4633764
• LogD (pH = 7.4): 0.8116003
• Log P: 0.81882316
• Molar Refractivity: 100.4707 cm^3
• Polarizability: 40.34637 Å^3
• Polar Surface Area: 83.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.38
• LOG S: -3.1
• Polar Surface Area: 83.13 Å^2
• Rotatable Bonds: 3