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

• ChemBase ID: 570179
• Molecular Formular: C22H30N4O
• Molecular Mass: 366.4998
• Monoisotopic Mass: 366.2419616
• SMILES: c12nc([nH]c1CC(CNC2=O)(C)C)C1CCN(CC1)CCc1ccccc1
• Canonical SMILES: O=C1NCC(Cc2c1nc([nH]2)C1CCN(CC1)CCc1ccccc1)(C)C
• InChI: InChI=1S/C22H30N4O/c1-22(2)14-18-19(21(27)23-15-22)25-20(24-18)17-9-12-26(13-10-17)11-8-16-6-4-3-5-7-16/h3-7,17H,8-15H2,1-2H3,(H,23,27)(H,24,25)
• InChIKey: HUUNVRVAARXJLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.781998
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.37529796
• LogD (pH = 7.4): 1.0974662
• Log P: 2.5489364
• Molar Refractivity: 108.9623 cm^3
• Polarizability: 41.591072 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.15
• LOG S: -4.56
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 4