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

• ChemBase ID: 533585
• Molecular Formular: C20H32N4O
• Molecular Mass: 344.49428
• Monoisotopic Mass: 344.25761166
• SMILES: c12c([nH]c(n1)CC1CCN(CC1)C1CCCC1)CC(CNC2=O)(C)C
• Canonical SMILES: O=C1NCC(Cc2c1nc([nH]2)CC1CCN(CC1)C1CCCC1)(C)C
• InChI: InChI=1S/C20H32N4O/c1-20(2)12-16-18(19(25)21-13-20)23-17(22-16)11-14-7-9-24(10-8-14)15-5-3-4-6-15/h14-15H,3-13H2,1-2H3,(H,21,25)(H,22,23)
• InChIKey: CIFAYCXVZAXDTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.008087
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0127006
• LogD (pH = 7.4): -0.14782055
• Log P: 1.9736164
• Molar Refractivity: 100.583 cm^3
• Polarizability: 38.70881 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.97
• LOG S: -4.25
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 3