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

• ChemBase ID: 618902
• Molecular Formular: C16H26N4O2
• Molecular Mass: 306.40324
• Monoisotopic Mass: 306.20557609
• SMILES: c12c([nH]c(n1)CC1(CCN(CC1)C)O)CC(CNC2=O)(C)C
• Canonical SMILES: CN1CCC(CC1)(O)Cc1nc2c([nH]1)CC(CNC2=O)(C)C
• InChI: InChI=1S/C16H26N4O2/c1-15(2)8-11-13(14(21)17-10-15)19-12(18-11)9-16(22)4-6-20(3)7-5-16/h22H,4-10H2,1-3H3,(H,17,21)(H,18,19)
• InChIKey: WILKHIDPFYSPGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.6618805
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.099033
• LogD (pH = 7.4): -1.3484409
• Log P: -0.38065857
• Molar Refractivity: 85.6107 cm^3
• Polarizability: 32.708458 Å^3
• Polar Surface Area: 81.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.23
• LOG S: -2.94
• Polar Surface Area: 81.25 Å^2
• Rotatable Bonds: 2