ethyl 1-[(1-ethyl-1H-imidazol-2-yl)methyl]-4-(3-phenylpropyl)piperidine-4-carboxylate

• ChemBase ID: 761009
• Molecular Formular: C23H33N3O2
• Molecular Mass: 383.52702
• Monoisotopic Mass: 383.25727731
• SMILES: c1(n(ccn1)CC)CN1CCC(C(=O)OCC)(CC1)CCCc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCN(CC1)Cc1nccn1CC
• InChI: InChI=1S/C23H33N3O2/c1-3-26-18-15-24-21(26)19-25-16-13-23(14-17-25,22(27)28-4-2)12-8-11-20-9-6-5-7-10-20/h5-7,9-10,15,18H,3-4,8,11-14,16-17,19H2,1-2H3
• InChIKey: BCGMXKJUZYVGMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-[(1-ethyl-1H-imidazol-2-yl)methyl]-4-(3-phenylpropyl)piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 1-[(1-ethylimidazol-2-yl)methyl]-4-(3-phenylpropyl)piperidine-4-carboxylate
• Synonyms: ethyl 1-[(1-ethyl-1H-imidazol-2-yl)methyl]-4-(3-phenylpropyl)-4-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8005717
• LogD (pH = 7.4): 3.9462342
• Log P: 4.04916
• Molar Refractivity: 112.8264 cm^3
• Polarizability: 43.926666 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.93
• LOG S: -4.52
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 7