ethyl 1-[(1,2-dimethyl-1H-indol-3-yl)methyl]-4-(2-methoxyethyl)piperidine-4-carboxylate

• ChemBase ID: 731881
• Molecular Formular: C22H32N2O3
• Molecular Mass: 372.50108
• Monoisotopic Mass: 372.24129289
• SMILES: c1(c(n(c2c1cccc2)C)C)CN1CCC(C(=O)OCC)(CC1)CCOC
• Canonical SMILES: COCCC1(CCN(CC1)Cc1c(C)n(c2c1cccc2)C)C(=O)OCC
• InChI: InChI=1S/C22H32N2O3/c1-5-27-21(25)22(12-15-26-4)10-13-24(14-11-22)16-19-17(2)23(3)20-9-7-6-8-18(19)20/h6-9H,5,10-16H2,1-4H3
• InChIKey: PTKMTUSWXLJWAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-[(1,2-dimethyl-1H-indol-3-yl)methyl]-4-(2-methoxyethyl)piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 1-[(1,2-dimethylindol-3-yl)methyl]-4-(2-methoxyethyl)piperidine-4-carboxylate
• Synonyms: ethyl 1-[(1,2-dimethyl-1H-indol-3-yl)methyl]-4-(2-methoxyethyl)-4-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 1.6363666
• Log P: 3.2194855
• Molar Refractivity: 109.4151 cm^3
• Polarizability: 43.417202 Å^3
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.031396188

供应商提供(Chembridge)

• Log P: 3.75
• LOG S: -3.63
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 0