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

• ChemBase ID: 588538
• Molecular Formular: C25H37N3O4
• Molecular Mass: 443.57898
• Monoisotopic Mass: 443.27840668
• SMILES: N1(C(=O)CCCC(=O)OC)CC(CCC(=O)N2CCN(Cc3ccccc3)CC2)CCC1
• Canonical SMILES: COC(=O)CCCC(=O)N1CCCC(C1)CCC(=O)N1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C25H37N3O4/c1-32-25(31)11-5-10-23(29)28-14-6-9-22(20-28)12-13-24(30)27-17-15-26(16-18-27)19-21-7-3-2-4-8-21/h2-4,7-8,22H,5-6,9-20H2,1H3
• InChIKey: RYHJJDIKDOOIQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.21580692
• LogD (pH = 7.4): 1.6496596
• Log P: 1.828626
• Molar Refractivity: 124.282 cm^3
• Polarizability: 48.571724 Å^3
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.3
• LOG S: -2.65
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 9