1-(1-methylpiperidin-4-yl)-N-(2-phenoxyethyl)piperidine-3-carboxamide

• ChemBase ID: 862775
• Molecular Formular: C20H31N3O2
• Molecular Mass: 345.47904
• Monoisotopic Mass: 345.24162725
• SMILES: N1(CC(C(=O)NCCOc2ccccc2)CCC1)C1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)C(=O)NCCOc1ccccc1
• InChI: InChI=1S/C20H31N3O2/c1-22-13-9-18(10-14-22)23-12-5-6-17(16-23)20(24)21-11-15-25-19-7-3-2-4-8-19/h2-4,7-8,17-18H,5-6,9-16H2,1H3,(H,21,24)
• InChIKey: LWTZSZKYFOFIET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-methylpiperidin-4-yl)-N-(2-phenoxyethyl)piperidine-3-carboxamide
• IUPAC Traditional name: 1-(1-methylpiperidin-4-yl)-N-(2-phenoxyethyl)piperidine-3-carboxamide
• Synonyms: 1'-methyl-N-(2-phenoxyethyl)-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.824404
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.6198986
• LogD (pH = 7.4): -1.4523652
• Log P: 1.5067768
• Molar Refractivity: 100.9382 cm^3
• Polarizability: 39.59426 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.1
• LOG S: -3.51
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 6