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

• ChemBase ID: 655675
• Molecular Formular: C24H29N3O2
• Molecular Mass: 391.50596
• Monoisotopic Mass: 391.22597718
• SMILES: c1(nc2c(n1C)cccc2)CN1CC(C(=O)OCC)(Cc2ccccc2)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1nc2c(n1C)cccc2)Cc1ccccc1
• InChI: InChI=1S/C24H29N3O2/c1-3-29-23(28)24(16-19-10-5-4-6-11-19)14-9-15-27(18-24)17-22-25-20-12-7-8-13-21(20)26(22)2/h4-8,10-13H,3,9,14-18H2,1-2H3
• InChIKey: AMAWJKHCWMOVFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0138307
• LogD (pH = 7.4): 3.7581635
• Log P: 4.36385
• Molar Refractivity: 114.6775 cm^3
• Polarizability: 46.01149 Å^3
• Polar Surface Area: 47.36 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: 4.87
• LOG S: -3.76
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 5