ethyl 4-benzyl-1-(2,3-dihydroxypropyl)piperidine-4-carboxylate

• ChemBase ID: 492377
• Molecular Formular: C18H27NO4
• Molecular Mass: 321.41128
• Monoisotopic Mass: 321.19400835
• SMILES: C1(C(=O)OCC)(Cc2ccccc2)CCN(CC(O)CO)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)CC(CO)O)Cc1ccccc1
• InChI: InChI=1S/C18H27NO4/c1-2-23-17(22)18(12-15-6-4-3-5-7-15)8-10-19(11-9-18)13-16(21)14-20/h3-7,16,20-21H,2,8-14H2,1H3
• InChIKey: MBKGCULHJYGXGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-benzyl-1-(2,3-dihydroxypropyl)piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 4-benzyl-1-(2,3-dihydroxypropyl)piperidine-4-carboxylate
• Synonyms: ethyl 4-benzyl-1-(2,3-dihydroxypropyl)-4-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.99759
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.97893137
• LogD (pH = 7.4): 0.79301775
• Log P: 1.5799321
• Molar Refractivity: 89.3395 cm^3
• Polarizability: 35.230328 Å^3
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.93
• LOG S: -1.6
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 6