ethyl 1-(1-benzofuran-2-carbonyl)-4-(oxan-2-ylmethyl)piperidine-4-carboxylate

• ChemBase ID: 553091
• Molecular Formular: C23H29NO5
• Molecular Mass: 399.48006
• Monoisotopic Mass: 399.20457303
• SMILES: c1(C(=O)N2CCC(C(=O)OCC)(CC3OCCCC3)CC2)oc2c(c1)cccc2
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)c1cc2c(o1)cccc2)CC1CCCCO1
• InChI: InChI=1S/C23H29NO5/c1-2-27-22(26)23(16-18-8-5-6-14-28-18)10-12-24(13-11-23)21(25)20-15-17-7-3-4-9-19(17)29-20/h3-4,7,9,15,18H,2,5-6,8,10-14,16H2,1H3
• InChIKey: QSXZAEFVKCMZDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(1-benzofuran-2-carbonyl)-4-(oxan-2-ylmethyl)piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 1-(1-benzofuran-2-carbonyl)-4-(oxan-2-ylmethyl)piperidine-4-carboxylate
• Synonyms: ethyl 1-(1-benzofuran-2-ylcarbonyl)-4-(tetrahydro-2H-pyran-2-ylmethyl)-4-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0433395
• LogD (pH = 7.4): 3.0433395
• Log P: 3.0433395
• Molar Refractivity: 109.1421 cm^3
• Polarizability: 43.33108 Å^3
• Polar Surface Area: 68.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.0
• LOG S: -4.97
• Polar Surface Area: 68.98 Å^2
• Rotatable Bonds: 4