2-(azocan-1-yl)-1-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]ethan-1-one

• ChemBase ID: 423503
• Molecular Formular: C20H32N4O
• Molecular Mass: 344.49428
• Monoisotopic Mass: 344.25761166
• SMILES: N1(C(=O)CN2CCCCCCC2)CCN(c2cc(nc(c2)C)C)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1cc(C)nc(c1)C)CN1CCCCCCC1
• InChI: InChI=1S/C20H32N4O/c1-17-14-19(15-18(2)21-17)23-10-12-24(13-11-23)20(25)16-22-8-6-4-3-5-7-9-22/h14-15H,3-13,16H2,1-2H3
• InChIKey: AYYATPXJNFUDMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(azocan-1-yl)-1-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(azocan-1-yl)-1-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]ethanone
• Synonyms: 1-{2-[4-(2,6-dimethyl-4-pyridinyl)-1-piperazinyl]-2-oxoethyl}azocane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.0342865
• LogD (pH = 7.4): -1.0038736
• Log P: 1.8313735
• Molar Refractivity: 102.607 cm^3
• Polarizability: 39.313286 Å^3
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.24
• LOG S: -4.48
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 3