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

• ChemBase ID: 342800
• Molecular Formular: C20H32N4O
• Molecular Mass: 344.49428
• Monoisotopic Mass: 344.25761166
• SMILES: c12c([nH]c(n1)CC1N(C3CCCC3)CCCC1)CC(CNC2=O)(C)C
• Canonical SMILES: O=C1NCC(Cc2c1nc([nH]2)CC1CCCCN1C1CCCC1)(C)C
• InChI: InChI=1S/C20H32N4O/c1-20(2)12-16-18(19(25)21-13-20)23-17(22-16)11-15-9-5-6-10-24(15)14-7-3-4-8-14/h14-15H,3-13H2,1-2H3,(H,21,25)(H,22,23)
• InChIKey: PPKPUOFWNVBAFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.829681
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.60688
• LogD (pH = 7.4): 0.51147443
• Log P: 2.3897867
• Molar Refractivity: 100.2222 cm^3
• Polarizability: 38.708378 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: 3.12
• LOG S: -4.37
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 3