3-(azocan-1-yl)-1-[4-(6-methylpyridin-2-yl)piperazin-1-yl]propan-1-one

• ChemBase ID: 503284
• Molecular Formular: C20H32N4O
• Molecular Mass: 344.49428
• Monoisotopic Mass: 344.25761166
• SMILES: N1(c2nc(ccc2)C)CCN(C(=O)CCN2CCCCCCC2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1cccc(n1)C)CCN1CCCCCCC1
• InChI: InChI=1S/C20H32N4O/c1-18-8-7-9-19(21-18)23-14-16-24(17-15-23)20(25)10-13-22-11-5-3-2-4-6-12-22/h7-9H,2-6,10-17H2,1H3
• InChIKey: PPFHIJGNLGPRAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(azocan-1-yl)-1-[4-(6-methylpyridin-2-yl)piperazin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(azocan-1-yl)-1-[4-(6-methylpyridin-2-yl)piperazin-1-yl]propan-1-one
• Synonyms: 1-{3-[4-(6-methylpyridin-2-yl)piperazin-1-yl]-3-oxopropyl}azocane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.4402695
• LogD (pH = 7.4): -0.23715533
• Log P: 2.5314736
• Molar Refractivity: 103.0284 cm^3
• Polarizability: 39.394733 Å^3
• Polar Surface Area: 39.68 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: 2.82
• LOG S: -4.12
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 4