2-(1-methanesulfonylpiperidin-3-yl)-7,7-dimethyl-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase ID: 525456
• Molecular Formular: C15H24N4O3S
• Molecular Mass: 340.44106
• Monoisotopic Mass: 340.15691165
• SMILES: c12nc([nH]c1CC(CNC2=O)(C)C)C1CN(S(=O)(=O)C)CCC1
• Canonical SMILES: O=C1NCC(Cc2c1nc([nH]2)C1CCCN(C1)S(=O)(=O)C)(C)C
• InChI: InChI=1S/C15H24N4O3S/c1-15(2)7-11-12(14(20)16-9-15)18-13(17-11)10-5-4-6-19(8-10)23(3,21)22/h10H,4-9H2,1-3H3,(H,16,20)(H,17,18)
• InChIKey: HPKSSFLXFFSISE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-methanesulfonylpiperidin-3-yl)-7,7-dimethyl-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC Traditional name: 2-(1-methanesulfonylpiperidin-3-yl)-7,7-dimethyl-1H,5H,6H,8H-imidazo[4,5-c]azepin-4-one
• Synonyms: 7,7-dimethyl-2-[1-(methylsulfonyl)piperidin-3-yl]-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.031363
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.20753448
• LogD (pH = 7.4): -0.21480979
• Log P: -0.20600185
• Molar Refractivity: 87.3129 cm^3
• Polarizability: 34.1706 Å^3
• Polar Surface Area: 95.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.57
• LOG S: -2.17
• Polar Surface Area: 95.16 Å^2
• Rotatable Bonds: 1