3-{4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl}-1-(3-methylpiperidin-1-yl)propan-1-one

• ChemBase ID: 546958
• Molecular Formular: C17H33N3O3
• Molecular Mass: 327.46222
• Monoisotopic Mass: 327.25219193
• SMILES: N1(C(=O)CCN2CCN(CC2)CCOCCO)CC(CCC1)C
• Canonical SMILES: OCCOCCN1CCN(CC1)CCC(=O)N1CCCC(C1)C
• InChI: InChI=1S/C17H33N3O3/c1-16-3-2-5-20(15-16)17(22)4-6-18-7-9-19(10-8-18)11-13-23-14-12-21/h16,21H,2-15H2,1H3
• InChIKey: FALDZTHAMUCKDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl}-1-(3-methylpiperidin-1-yl)propan-1-one
• IUPAC Traditional name: 3-{4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl}-1-(3-methylpiperidin-1-yl)propan-1-one
• Synonyms: 2-(2-{4-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]piperazin-1-yl}ethoxy)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.121228
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.869241
• LogD (pH = 7.4): -1.0981878
• Log P: -0.12904395
• Molar Refractivity: 92.3872 cm^3
• Polarizability: 36.162567 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: -0.1
• LOG S: -2.81
• Polar Surface Area: 56.25 Å^2
• Rotatable Bonds: 8