ethyl 3-(2-phenoxyethyl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxylate

• ChemBase ID: 600536
• Molecular Formular: C27H37N3O3
• Molecular Mass: 451.60098
• Monoisotopic Mass: 451.28349206
• SMILES: C1(C(=O)OCC)(CN(C2CCN(Cc3cnccc3)CC2)CCC1)CCOc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C1CCN(CC1)Cc1cccnc1)CCOc1ccccc1
• InChI: InChI=1S/C27H37N3O3/c1-2-32-26(31)27(14-19-33-25-9-4-3-5-10-25)13-7-16-30(22-27)24-11-17-29(18-12-24)21-23-8-6-15-28-20-23/h3-6,8-10,15,20,24H,2,7,11-14,16-19,21-22H2,1H3
• InChIKey: JLHWBEQCWOQDPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(2-phenoxyethyl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 3-(2-phenoxyethyl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxylate
• Synonyms: ethyl 3-(2-phenoxyethyl)-1'-(3-pyridinylmethyl)-1,4'-bipiperidine-3-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.2445966
• LogD (pH = 7.4): 0.8090636
• Log P: 3.3535523
• Molar Refractivity: 130.9311 cm^3
• Polarizability: 51.52957 Å^3
• Polar Surface Area: 54.9 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.04
• LOG S: -2.91
• Polar Surface Area: 54.9 Å^2
• Rotatable Bonds: 8