4-({4-[3-(azocan-1-yl)-2-hydroxypropoxy]-3-methoxyphenyl}methyl)piperazin-2-one

• ChemBase ID: 459122
• Molecular Formular: C22H35N3O4
• Molecular Mass: 405.531
• Monoisotopic Mass: 405.26275662
• SMILES: N1(CC(=O)NCC1)Cc1cc(c(OCC(CN2CCCCCCC2)O)cc1)OC
• Canonical SMILES: COc1cc(ccc1OCC(CN1CCCCCCC1)O)CN1CCNC(=O)C1
• InChI: InChI=1S/C22H35N3O4/c1-28-21-13-18(14-25-12-9-23-22(27)16-25)7-8-20(21)29-17-19(26)15-24-10-5-3-2-4-6-11-24/h7-8,13,19,26H,2-6,9-12,14-17H2,1H3,(H,23,27)
• InChIKey: CEEWBRFSBYLEHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({4-[3-(azocan-1-yl)-2-hydroxypropoxy]-3-methoxyphenyl}methyl)piperazin-2-one
• IUPAC Traditional name: 4-({4-[3-(azocan-1-yl)-2-hydroxypropoxy]-3-methoxyphenyl}methyl)piperazin-2-one
• Synonyms: 4-{4-[3-(1-azocanyl)-2-hydroxypropoxy]-3-methoxybenzyl}-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.57322
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.2051537
• LogD (pH = 7.4): -0.5451737
• Log P: 1.4503049
• Molar Refractivity: 113.6872 cm^3
• Polarizability: 44.570656 Å^3
• Polar Surface Area: 74.27 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.79
• LOG S: -0.06
• Polar Surface Area: 74.27 Å^2
• Rotatable Bonds: 7