4-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]-4-oxobutane-1-sulfonamide

• ChemBase ID: 427951
• Molecular Formular: C15H24N4O3S
• Molecular Mass: 340.44106
• Monoisotopic Mass: 340.15691165
• SMILES: S(=O)(=O)(N)CCCC(=O)N1CCN(c2c(cncc2)C)CCC1
• Canonical SMILES: O=C(N1CCCN(CC1)c1ccncc1C)CCCS(=O)(=O)N
• InChI: InChI=1S/C15H24N4O3S/c1-13-12-17-6-5-14(13)18-7-3-8-19(10-9-18)15(20)4-2-11-23(16,21)22/h5-6,12H,2-4,7-11H2,1H3,(H2,16,21,22)
• InChIKey: RHBDOSPPXCRNBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]-4-oxobutane-1-sulfonamide
• IUPAC Traditional name: 4-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]-4-oxobutane-1-sulfonamide
• Synonyms: 4-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-4-oxo-1-butanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.702171
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.6295111
• LogD (pH = 7.4): -1.5693316
• Log P: -0.64504504
• Molar Refractivity: 89.6436 cm^3
• Polarizability: 34.748062 Å^3
• Polar Surface Area: 96.6 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: -0.13
• LOG S: -2.88
• Polar Surface Area: 96.6 Å^2
• Rotatable Bonds: 5