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

• ChemBase ID: 580358
• Molecular Formular: C21H28N4O
• Molecular Mass: 352.47322
• Monoisotopic Mass: 352.22631154
• SMILES: c12nc([nH]c1CC(CNC2=O)(C)C)C1(CCN(CC1)C)c1ccccc1
• Canonical SMILES: CN1CCC(CC1)(c1ccccc1)c1nc2c([nH]1)CC(CNC2=O)(C)C
• InChI: InChI=1S/C21H28N4O/c1-20(2)13-16-17(18(26)22-14-20)24-19(23-16)21(9-11-25(3)12-10-21)15-7-5-4-6-8-15/h4-8H,9-14H2,1-3H3,(H,22,26)(H,23,24)
• InChIKey: HSAJHLYLUOZOMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.321446
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.48543343
• LogD (pH = 7.4): 1.1892748
• Log P: 2.2972438
• Molar Refractivity: 114.6851 cm^3
• Polarizability: 39.82051 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.01
• LOG S: -4.34
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 2