4-[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-4-oxobutane-1-sulfonamide

• ChemBase ID: 531855
• Molecular Formular: C17H24N4O3S
• Molecular Mass: 364.46246
• Monoisotopic Mass: 364.15691165
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CN(C(=O)CCCS(=O)(=O)N)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nc2c([nH]1)cccc2C)CCCS(=O)(=O)N
• InChI: InChI=1S/C17H24N4O3S/c1-12-5-2-7-14-16(12)20-17(19-14)13-6-3-9-21(11-13)15(22)8-4-10-25(18,23)24/h2,5,7,13H,3-4,6,8-11H2,1H3,(H,19,20)(H2,18,23,24)
• InChIKey: GTZCBZLPZRQVPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-4-oxobutane-1-sulfonamide
• IUPAC Traditional name: 4-[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-4-oxobutane-1-sulfonamide
• Synonyms: 4-[3-(4-methyl-1H-benzimidazol-2-yl)-1-piperidinyl]-4-oxo-1-butanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.590151
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.2676283
• LogD (pH = 7.4): 0.60253537
• Log P: 0.6093604
• Molar Refractivity: 95.3799 cm^3
• Polarizability: 38.777954 Å^3
• Polar Surface Area: 109.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.05
• LOG S: -2.75
• Polar Surface Area: 109.15 Å^2
• Rotatable Bonds: 5