6-{4-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]piperidine-1-carbonyl}-2,2-dimethyl-3,4-dihydro-2H-pyran-4-one

• ChemBase ID: 556931
• Molecular Formular: C22H35N3O4
• Molecular Mass: 405.531
• Monoisotopic Mass: 405.26275662
• SMILES: C1(=CC(=O)CC(O1)(C)C)C(=O)N1CCC(CCC(=O)N2CCN(CC2)CC)CC1
• Canonical SMILES: CCN1CCN(CC1)C(=O)CCC1CCN(CC1)C(=O)C1=CC(=O)CC(O1)(C)C
• InChI: InChI=1S/C22H35N3O4/c1-4-23-11-13-24(14-12-23)20(27)6-5-17-7-9-25(10-8-17)21(28)19-15-18(26)16-22(2,3)29-19/h15,17H,4-14,16H2,1-3H3
• InChIKey: HRIALXKJELDWJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{4-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]piperidine-1-carbonyl}-2,2-dimethyl-3,4-dihydro-2H-pyran-4-one
• IUPAC Traditional name: 6-{4-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]piperidine-1-carbonyl}-2,2-dimethyl-3H-pyran-4-one
• Synonyms: 6-({4-[3-(4-ethyl-1-piperazinyl)-3-oxopropyl]-1-piperidinyl}carbonyl)-2,2-dimethyl-2,3-dihydro-4H-pyran-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.373306
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.1180964
• LogD (pH = 7.4): 0.44194663
• Log P: 0.7094017
• Molar Refractivity: 113.6619 cm^3
• Polarizability: 43.54948 Å^3
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.01
• LOG S: -1.7
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 4