methyl 5-{4-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]piperidin-1-yl}-5-oxopentanoate

• ChemBase ID: 726256
• Molecular Formular: C20H35N3O4
• Molecular Mass: 381.5096
• Monoisotopic Mass: 381.26275662
• SMILES: N1(C(=O)CCC2CCN(C(=O)CCCC(=O)OC)CC2)CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)C(=O)CCC1CCN(CC1)C(=O)CCCC(=O)OC
• InChI: InChI=1S/C20H35N3O4/c1-3-21-13-15-23(16-14-21)19(25)8-7-17-9-11-22(12-10-17)18(24)5-4-6-20(26)27-2/h17H,3-16H2,1-2H3
• InChIKey: LXSNMGXUQWSDBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-{4-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]piperidin-1-yl}-5-oxopentanoate
• IUPAC Traditional name: methyl 5-{4-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]piperidin-1-yl}-5-oxopentanoate
• Synonyms: methyl 5-{4-[3-(4-ethyl-1-piperazinyl)-3-oxopropyl]-1-piperidinyl}-5-oxopentanoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.4444903
• LogD (pH = 7.4): 0.11555204
• Log P: 0.3830071
• Molar Refractivity: 104.495 cm^3
• Polarizability: 40.84283 Å^3
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.11
• LOG S: -1.27
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 7