ethyl 1-(2H-1,3-benzodioxol-4-ylmethyl)-3-benzylpiperidine-3-carboxylate

• ChemBase ID: 407196
• Molecular Formular: C23H27NO4
• Molecular Mass: 381.46478
• Monoisotopic Mass: 381.19400835
• SMILES: C1(C(=O)OCC)(CN(Cc2c3OCOc3ccc2)CCC1)Cc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1cccc2c1OCO2)Cc1ccccc1
• InChI: InChI=1S/C23H27NO4/c1-2-26-22(25)23(14-18-8-4-3-5-9-18)12-7-13-24(16-23)15-19-10-6-11-20-21(19)28-17-27-20/h3-6,8-11H,2,7,12-17H2,1H3
• InChIKey: RWNUDSRSRDGIDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(2H-1,3-benzodioxol-4-ylmethyl)-3-benzylpiperidine-3-carboxylate
• IUPAC Traditional name: ethyl 1-(2H-1,3-benzodioxol-4-ylmethyl)-3-benzylpiperidine-3-carboxylate
• Synonyms: ethyl 1-(1,3-benzodioxol-4-ylmethyl)-3-benzyl-3-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5611582
• LogD (pH = 7.4): 3.3185968
• Log P: 4.403983
• Molar Refractivity: 107.3102 cm^3
• Polarizability: 42.35953 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 5.0
• LOG S: -2.64
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 5