5-{[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]sulfonyl}-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 344413
• Molecular Formular: C16H19N5O3S
• Molecular Mass: 361.41876
• Monoisotopic Mass: 361.12086049
• SMILES: S(=O)(=O)(N1CCC(c2n(ccn2)C)CC1)c1cc2[nH]c(=O)[nH]c2cc1
• Canonical SMILES: Cn1ccnc1C1CCN(CC1)S(=O)(=O)c1ccc2c(c1)[nH]c(=O)[nH]2
• InChI: InChI=1S/C16H19N5O3S/c1-20-9-6-17-15(20)11-4-7-21(8-5-11)25(23,24)12-2-3-13-14(10-12)19-16(22)18-13/h2-3,6,9-11H,4-5,7-8H2,1H3,(H2,18,19,22)
• InChIKey: YCPZIDLZQFXTHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]sulfonyl}-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 5-[4-(1-methylimidazol-2-yl)piperidin-1-ylsulfonyl]-1,3-dihydro-1,3-benzodiazol-2-one
• Synonyms: 5-{[4-(1-methyl-1H-imidazol-2-yl)-1-piperidinyl]sulfonyl}-1,3-dihydro-2H-benzimidazol-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.397988
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 8.8665786E-4
• LogD (pH = 7.4): 0.66412926
• Log P: 0.6967652
• Molar Refractivity: 96.0345 cm^3
• Polarizability: 35.757732 Å^3
• Polar Surface Area: 96.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.17
• LOG S: -3.29
• Polar Surface Area: 103.85 Å^2
• Rotatable Bonds: 2