ethyl 4-[(4-methoxyphenyl)methyl]-1-[2-(2-oxopiperidin-1-yl)acetyl]piperidine-4-carboxylate

• ChemBase ID: 862092
• Molecular Formular: C23H32N2O5
• Molecular Mass: 416.51058
• Monoisotopic Mass: 416.23112213
• SMILES: N1(C(=O)CCCC1)CC(=O)N1CCC(C(=O)OCC)(Cc2ccc(cc2)OC)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)CN1CCCCC1=O)Cc1ccc(cc1)OC
• InChI: InChI=1S/C23H32N2O5/c1-3-30-22(28)23(16-18-7-9-19(29-2)10-8-18)11-14-24(15-12-23)21(27)17-25-13-5-4-6-20(25)26/h7-10H,3-6,11-17H2,1-2H3
• InChIKey: HMAHDTAETTVLEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[(4-methoxyphenyl)methyl]-1-[2-(2-oxopiperidin-1-yl)acetyl]piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 4-[(4-methoxyphenyl)methyl]-1-[2-(2-oxopiperidin-1-yl)acetyl]piperidine-4-carboxylate
• Synonyms: ethyl 4-(4-methoxybenzyl)-1-[(2-oxo-1-piperidinyl)acetyl]-4-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.47865
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7595565
• LogD (pH = 7.4): 1.7595565
• Log P: 1.7595565
• Molar Refractivity: 113.0156 cm^3
• Polarizability: 44.060898 Å^3
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.38
• LOG S: -1.46
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 5