2-(azocan-1-yl)-1-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one

• ChemBase ID: 582509
• Molecular Formular: C20H34N4O2
• Molecular Mass: 362.50956
• Monoisotopic Mass: 362.26817635
• SMILES: c1(C2CN(C(=O)CN3CCCCCCC3)CCC2)n(ccn1)CCOC
• Canonical SMILES: COCCn1ccnc1C1CCCN(C1)C(=O)CN1CCCCCCC1
• InChI: InChI=1S/C20H34N4O2/c1-26-15-14-23-13-9-21-20(23)18-8-7-12-24(16-18)19(25)17-22-10-5-3-2-4-6-11-22/h9,13,18H,2-8,10-12,14-17H2,1H3
• InChIKey: HFJPWJGQNBDSDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(azocan-1-yl)-1-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 2-(azocan-1-yl)-1-{3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl}ethanone
• Synonyms: 1-(2-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1-piperidinyl}-2-oxoethyl)azocane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.8068113
• LogD (pH = 7.4): 0.45959988
• Log P: 1.6549706
• Molar Refractivity: 104.0102 cm^3
• Polarizability: 40.337757 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.3
• LOG S: -3.81
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 6