2-{2-[1-(azepane-1-sulfonyl)piperidin-4-yl]-1H-imidazol-1-yl}acetamide

• ChemBase ID: 507131
• Molecular Formular: C16H27N5O3S
• Molecular Mass: 369.48228
• Monoisotopic Mass: 369.18346075
• SMILES: S(=O)(=O)(N1CCC(c2n(CC(=O)N)ccn2)CC1)N1CCCCCC1
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCN(CC1)S(=O)(=O)N1CCCCCC1
• InChI: InChI=1S/C16H27N5O3S/c17-15(22)13-19-12-7-18-16(19)14-5-10-21(11-6-14)25(23,24)20-8-3-1-2-4-9-20/h7,12,14H,1-6,8-11,13H2,(H2,17,22)
• InChIKey: XKQMLUXQILZZBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[1-(azepane-1-sulfonyl)piperidin-4-yl]-1H-imidazol-1-yl}acetamide
• IUPAC Traditional name: 2-{2-[1-(azepane-1-sulfonyl)piperidin-4-yl]imidazol-1-yl}acetamide
• Synonyms: 2-{2-[1-(azepan-1-ylsulfonyl)piperidin-4-yl]-1H-imidazol-1-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.239253
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2762339
• LogD (pH = 7.4): -0.6587696
• Log P: -0.6326512
• Molar Refractivity: 95.1666 cm^3
• Polarizability: 37.73053 Å^3
• Polar Surface Area: 101.53 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: -1.28
• LOG S: -2.11
• Polar Surface Area: 101.53 Å^2
• Rotatable Bonds: 3