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

• ChemBase ID: 340303
• Molecular Formular: C24H29N3O2
• Molecular Mass: 391.50596
• Monoisotopic Mass: 391.22597718
• SMILES: c1(nc2c(n1C)cccc2)CN1CCC(C(=O)OCC)(Cc2ccccc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1nc2c(n1C)cccc2)Cc1ccccc1
• InChI: InChI=1S/C24H29N3O2/c1-3-29-23(28)24(17-19-9-5-4-6-10-19)13-15-27(16-14-24)18-22-25-20-11-7-8-12-21(20)26(22)2/h4-12H,3,13-18H2,1-2H3
• InChIKey: FICUDAPTXLKOJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6189475
• LogD (pH = 7.4): 4.0362835
• Log P: 4.207943
• Molar Refractivity: 114.8315 cm^3
• Polarizability: 46.011497 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: 4.08
• LOG S: -4.04
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 5