ethyl 4-benzyl-1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]piperidine-4-carboxylate

• ChemBase ID: 689743
• Molecular Formular: C23H26ClNO4
• Molecular Mass: 415.90984
• Monoisotopic Mass: 415.155036
• SMILES: c1(c(cc2c(c1)OCO2)Cl)CN1CCC(C(=O)OCC)(Cc2ccccc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1cc2OCOc2cc1Cl)Cc1ccccc1
• InChI: InChI=1S/C23H26ClNO4/c1-2-27-22(26)23(14-17-6-4-3-5-7-17)8-10-25(11-9-23)15-18-12-20-21(13-19(18)24)29-16-28-20/h3-7,12-13H,2,8-11,14-16H2,1H3
• InChIKey: DWTIPWJRXCJWRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-benzyl-1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 4-benzyl-1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]piperidine-4-carboxylate
• Synonyms: ethyl 4-benzyl-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-4-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.2432072
• LogD (pH = 7.4): 4.674519
• Log P: 4.8521204
• Molar Refractivity: 112.269 cm^3
• Polarizability: 44.232407 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: 4.99
• LOG S: -3.14
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 5