1-{2-[({2-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]-4-methoxyphenyl}methyl)amino]ethyl}piperidin-2-one

• ChemBase ID: 716275
• Molecular Formular: C23H38N4O4
• Molecular Mass: 434.57222
• Monoisotopic Mass: 434.28930572
• SMILES: N1(C(=O)CCCC1)CCNCc1c(cc(cc1)OC)OCC(CN1CCN(CC1)C)O
• Canonical SMILES: COc1ccc(c(c1)OCC(CN1CCN(CC1)C)O)CNCCN1CCCCC1=O
• InChI: InChI=1S/C23H38N4O4/c1-25-11-13-26(14-12-25)17-20(28)18-31-22-15-21(30-2)7-6-19(22)16-24-8-10-27-9-4-3-5-23(27)29/h6-7,15,20,24,28H,3-5,8-14,16-18H2,1-2H3
• InChIKey: LOJKWBBWCUNVCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[({2-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]-4-methoxyphenyl}methyl)amino]ethyl}piperidin-2-one
• IUPAC Traditional name: 1-{2-[({2-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]-4-methoxyphenyl}methyl)amino]ethyl}piperidin-2-one
• Synonyms: 1-[2-({2-[2-hydroxy-3-(4-methyl-1-piperazinyl)propoxy]-4-methoxybenzyl}amino)ethyl]-2-piperidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.078901
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -4.8886733
• LogD (pH = 7.4): -1.4004416
• Log P: 0.36879176
• Molar Refractivity: 122.0507 cm^3
• Polarizability: 47.9373 Å^3
• Polar Surface Area: 77.51 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.37
• LOG S: 0.12
• Polar Surface Area: 77.51 Å^2
• Rotatable Bonds: 10