1-{3-[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]-3-oxopropyl}azepan-2-one

• ChemBase ID: 499563
• Molecular Formular: C18H28N4O2
• Molecular Mass: 332.44052
• Monoisotopic Mass: 332.22122616
• SMILES: c1(n(ccn1)C)C1CCN(C(=O)CCN2C(=O)CCCCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1C)CCN1CCCCCC1=O
• InChI: InChI=1S/C18H28N4O2/c1-20-14-9-19-18(20)15-6-11-22(12-7-15)17(24)8-13-21-10-4-2-3-5-16(21)23/h9,14-15H,2-8,10-13H2,1H3
• InChIKey: HRJRFWDDXSBVGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]-3-oxopropyl}azepan-2-one
• IUPAC Traditional name: 1-{3-[4-(1-methylimidazol-2-yl)piperidin-1-yl]-3-oxopropyl}azepan-2-one
• Synonyms: 1-{3-[4-(1-methyl-1H-imidazol-2-yl)-1-piperidinyl]-3-oxopropyl}-2-azepanone

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.30930775
• LogD (pH = 7.4): 0.35394913
• Log P: 0.3865826
• Molar Refractivity: 92.8446 cm^3
• Polarizability: 35.658623 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.69
• LOG S: -2.21
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 4