3-butyl-4-{[3-(2-hydroxyethoxy)phenyl]methyl}-1-methylpiperazin-2-one

• ChemBase ID: 317549
• Molecular Formular: C18H28N2O3
• Molecular Mass: 320.42652
• Monoisotopic Mass: 320.20999277
• SMILES: C1(=O)C(N(Cc2cc(OCCO)ccc2)CCN1C)CCCC
• Canonical SMILES: CCCCC1N(CCN(C1=O)C)Cc1cccc(c1)OCCO
• InChI: InChI=1S/C18H28N2O3/c1-3-4-8-17-18(22)19(2)9-10-20(17)14-15-6-5-7-16(13-15)23-12-11-21/h5-7,13,17,21H,3-4,8-12,14H2,1-2H3
• InChIKey: ZNKKDBQJXLEONP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-butyl-4-{[3-(2-hydroxyethoxy)phenyl]methyl}-1-methylpiperazin-2-one
• IUPAC Traditional name: 3-butyl-4-{[3-(2-hydroxyethoxy)phenyl]methyl}-1-methylpiperazin-2-one
• Synonyms: 3-butyl-4-[3-(2-hydroxyethoxy)benzyl]-1-methylpiperazin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.102173
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6062756
• LogD (pH = 7.4): 1.8811855
• Log P: 1.9941611
• Molar Refractivity: 91.3073 cm^3
• Polarizability: 35.72409 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.86
• LOG S: -3.12
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 8