ethyl 1-(cyclopentylmethyl)-3-(2-methoxyethyl)piperidine-3-carboxylate

• ChemBase ID: 609442
• Molecular Formular: C17H31NO3
• Molecular Mass: 297.43294
• Monoisotopic Mass: 297.23039386
• SMILES: C1(C(=O)OCC)(CN(CC2CCCC2)CCC1)CCOC
• Canonical SMILES: COCCC1(CCCN(C1)CC1CCCC1)C(=O)OCC
• InChI: InChI=1S/C17H31NO3/c1-3-21-16(19)17(10-12-20-2)9-6-11-18(14-17)13-15-7-4-5-8-15/h15H,3-14H2,1-2H3
• InChIKey: AIBXUOHFGCOFAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(cyclopentylmethyl)-3-(2-methoxyethyl)piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 1-(cyclopentylmethyl)-3-(2-methoxyethyl)piperidine-3-carboxylate
• Synonyms: ethyl 1-(cyclopentylmethyl)-3-(2-methoxyethyl)-3-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.66964376
• LogD (pH = 7.4): 0.15944892
• Log P: 2.798635
• Molar Refractivity: 84.6596 cm^3
• Polarizability: 33.565548 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.86
• LOG S: -1.88
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 5