ethyl 4-benzyl-1-(quinolin-2-ylmethyl)piperidine-4-carboxylate

• ChemBase ID: 332752
• Molecular Formular: C25H28N2O2
• Molecular Mass: 388.50202
• Monoisotopic Mass: 388.21507815
• SMILES: C1(C(=O)OCC)(Cc2ccccc2)CCN(Cc2nc3c(cc2)cccc3)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1ccc2c(n1)cccc2)Cc1ccccc1
• InChI: InChI=1S/C25H28N2O2/c1-2-29-24(28)25(18-20-8-4-3-5-9-20)14-16-27(17-15-25)19-22-13-12-21-10-6-7-11-23(21)26-22/h3-13H,2,14-19H2,1H3
• InChIKey: BDRPHKPUIOLDEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-benzyl-1-(quinolin-2-ylmethyl)piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 4-benzyl-1-(quinolin-2-ylmethyl)piperidine-4-carboxylate
• Synonyms: ethyl 4-benzyl-1-(2-quinolinylmethyl)-4-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9300332
• LogD (pH = 7.4): 4.542214
• Log P: 4.863969
• Molar Refractivity: 115.0964 cm^3
• Polarizability: 46.580807 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.53
• LOG S: -4.02
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 5