ethyl 4-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]piperidine-1-carboxylate

• ChemBase ID: 514619
• Molecular Formular: C26H32N2O3
• Molecular Mass: 420.54388
• Monoisotopic Mass: 420.24129289
• SMILES: c1(c2c3c(cc1)CCc3ccc2)C(=O)C1CN(C2CCN(C(=O)OCC)CC2)CCC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CCCC(C1)C(=O)c1ccc2c3c1cccc3CC2
• InChI: InChI=1S/C26H32N2O3/c1-2-31-26(30)27-15-12-21(13-16-27)28-14-4-6-20(17-28)25(29)23-11-10-19-9-8-18-5-3-7-22(23)24(18)19/h3,5,7,10-11,20-21H,2,4,6,8-9,12-17H2,1H3
• InChIKey: VHJLPOZSSNYTRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]piperidine-1-carboxylate
• IUPAC Traditional name: ethyl 4-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]piperidine-1-carboxylate
• Synonyms: ethyl 3-(1,2-dihydro-5-acenaphthylenylcarbonyl)-1,4'-bipiperidine-1'-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.411573
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9398475
• LogD (pH = 7.4): 2.649072
• Log P: 3.9558198
• Molar Refractivity: 122.858 cm^3
• Polarizability: 48.448048 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.77
• LOG S: -5.46
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 3