1-cyclopentyl-4-({2-[2-hydroxy-3-(piperidin-1-yl)propoxy]phenyl}methyl)piperazin-2-one

• ChemBase ID: 536808
• Molecular Formular: C24H37N3O3
• Molecular Mass: 415.56888
• Monoisotopic Mass: 415.28349206
• SMILES: N1(C(=O)CN(Cc2c(OCC(CN3CCCCC3)O)cccc2)CC1)C1CCCC1
• Canonical SMILES: OC(CN1CCCCC1)COc1ccccc1CN1CCN(C(=O)C1)C1CCCC1
• InChI: InChI=1S/C24H37N3O3/c28-22(17-25-12-6-1-7-13-25)19-30-23-11-5-2-8-20(23)16-26-14-15-27(24(29)18-26)21-9-3-4-10-21/h2,5,8,11,21-22,28H,1,3-4,6-7,9-10,12-19H2
• InChIKey: CHBNNHLLFZNAII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopentyl-4-({2-[2-hydroxy-3-(piperidin-1-yl)propoxy]phenyl}methyl)piperazin-2-one
• IUPAC Traditional name: 1-cyclopentyl-4-({2-[2-hydroxy-3-(piperidin-1-yl)propoxy]phenyl}methyl)piperazin-2-one
• Synonyms: 1-cyclopentyl-4-{2-[2-hydroxy-3-(1-piperidinyl)propoxy]benzyl}-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079105
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2480766
• LogD (pH = 7.4): 0.8746337
• Log P: 2.297217
• Molar Refractivity: 119.3319 cm^3
• Polarizability: 46.843884 Å^3
• Polar Surface Area: 56.25 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.85
• LOG S: -2.23
• Polar Surface Area: 56.25 Å^2
• Rotatable Bonds: 8