ethyl 1-(1H-indol-2-ylmethyl)-4-(oxan-2-ylmethyl)piperidine-4-carboxylate

• ChemBase ID: 536356
• Molecular Formular: C23H32N2O3
• Molecular Mass: 384.51178
• Monoisotopic Mass: 384.24129289
• SMILES: c1([nH]c2c(c1)cccc2)CN1CCC(C(=O)OCC)(CC2OCCCC2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1cc2c([nH]1)cccc2)CC1CCCCO1
• InChI: InChI=1S/C23H32N2O3/c1-2-27-22(26)23(16-20-8-5-6-14-28-20)10-12-25(13-11-23)17-19-15-18-7-3-4-9-21(18)24-19/h3-4,7,9,15,20,24H,2,5-6,8,10-14,16-17H2,1H3
• InChIKey: GFOQPIMADNTODH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(1H-indol-2-ylmethyl)-4-(oxan-2-ylmethyl)piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 1-(1H-indol-2-ylmethyl)-4-(oxan-2-ylmethyl)piperidine-4-carboxylate
• Synonyms: ethyl 1-(1H-indol-2-ylmethyl)-4-(tetrahydro-2H-pyran-2-ylmethyl)-4-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.660733
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2647879
• LogD (pH = 7.4): 3.0132558
• Log P: 3.6263824
• Molar Refractivity: 111.0584 cm^3
• Polarizability: 44.690735 Å^3
• Polar Surface Area: 54.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.8
• LOG S: -5.02
• Polar Surface Area: 54.56 Å^2
• Rotatable Bonds: 5