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

• ChemBase ID: 410283
• Molecular Formular: C18H28N4O
• Molecular Mass: 316.44112
• Monoisotopic Mass: 316.22631154
• SMILES: c12nc([nH]c1CCCNC2=O)C1CN(C2CCCCC2)CCC1
• Canonical SMILES: O=C1NCCCc2c1nc([nH]2)C1CCCN(C1)C1CCCCC1
• InChI: InChI=1S/C18H28N4O/c23-18-16-15(9-4-10-19-18)20-17(21-16)13-6-5-11-22(12-13)14-7-2-1-3-8-14/h13-14H,1-12H2,(H,19,23)(H,20,21)
• InChIKey: YJWKORJJLJOYDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.7185335
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2914417
• LogD (pH = 7.4): -0.12797998
• Log P: 1.6618687
• Molar Refractivity: 91.5852 cm^3
• Polarizability: 35.02642 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: 2.11
• LOG S: -3.31
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 2