ethyl 4-benzyl-1-[(1-ethyl-1H-1,3-benzodiazol-2-yl)methyl]piperidine-4-carboxylate

• ChemBase ID: 781318
• Molecular Formular: C25H31N3O2
• Molecular Mass: 405.53254
• Monoisotopic Mass: 405.24162725
• SMILES: c1(nc2c(n1CC)cccc2)CN1CCC(C(=O)OCC)(Cc2ccccc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1nc2c(n1CC)cccc2)Cc1ccccc1
• InChI: InChI=1S/C25H31N3O2/c1-3-28-22-13-9-8-12-21(22)26-23(28)19-27-16-14-25(15-17-27,24(29)30-4-2)18-20-10-6-5-7-11-20/h5-13H,3-4,14-19H2,1-2H3
• InChIKey: CILSAJRWDHKEMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.902373
• LogD (pH = 7.4): 4.3668027
• Log P: 4.5647507
• Molar Refractivity: 119.5801 cm^3
• Polarizability: 47.85722 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.61
• LOG S: -4.22
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 5