ethyl 1-{2-[1-(naphthalen-2-ylmethyl)-3-oxopiperazin-2-yl]acetyl}piperidine-4-carboxylate

• ChemBase ID: 583696
• Molecular Formular: C25H31N3O4
• Molecular Mass: 437.53134
• Monoisotopic Mass: 437.23145649
• SMILES: C(C1N(Cc2cc3c(cc2)cccc3)CCNC1=O)C(=O)N1CCC(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)C1CCN(CC1)C(=O)CC1C(=O)NCCN1Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C25H31N3O4/c1-2-32-25(31)20-9-12-27(13-10-20)23(29)16-22-24(30)26-11-14-28(22)17-18-7-8-19-5-3-4-6-21(19)15-18/h3-8,15,20,22H,2,9-14,16-17H2,1H3,(H,26,30)
• InChIKey: WATRFRHENGDTHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-{2-[1-(naphthalen-2-ylmethyl)-3-oxopiperazin-2-yl]acetyl}piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 1-{2-[1-(naphthalen-2-ylmethyl)-3-oxopiperazin-2-yl]acetyl}piperidine-4-carboxylate
• Synonyms: ethyl 1-{[1-(2-naphthylmethyl)-3-oxo-2-piperazinyl]acetyl}-4-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.143291
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5510652
• LogD (pH = 7.4): 1.6923739
• Log P: 1.7704856
• Molar Refractivity: 121.9299 cm^3
• Polarizability: 48.698734 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.72
• LOG S: -3.12
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 5