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

• ChemBase ID: 538586
• Molecular Formular: C15H24N4O
• Molecular Mass: 276.37726
• Monoisotopic Mass: 276.19501141
• SMILES: c12nc([nH]c1CCCNC2=O)C1CN(CCC1)CCC
• Canonical SMILES: CCCN1CCCC(C1)c1nc2c([nH]1)CCCNC2=O
• InChI: InChI=1S/C15H24N4O/c1-2-8-19-9-4-5-11(10-19)14-17-12-6-3-7-16-15(20)13(12)18-14/h11H,2-10H2,1H3,(H,16,20)(H,17,18)
• InChIKey: OTJILPAKOHHGHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.686895
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.0116236
• LogD (pH = 7.4): -0.4347154
• Log P: 0.8526659
• Molar Refractivity: 79.8436 cm^3
• Polarizability: 30.232912 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: 1.4
• LOG S: -2.41
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 3