1-{1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-4-yl}-N-(2-phenylethyl)piperidine-3-carboxamide

• ChemBase ID: 650929
• Molecular Formular: C23H33N5O2
• Molecular Mass: 411.54042
• Monoisotopic Mass: 411.26342532
• SMILES: n1c(noc1C)CN1CCC(N2CC(C(=O)NCCc3ccccc3)CCC2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1noc(n1)C)NCCc1ccccc1
• InChI: InChI=1S/C23H33N5O2/c1-18-25-22(26-30-18)17-27-14-10-21(11-15-27)28-13-5-8-20(16-28)23(29)24-12-9-19-6-3-2-4-7-19/h2-4,6-7,20-21H,5,8-17H2,1H3,(H,24,29)
• InChIKey: FJXRJQLYLCTTLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-4-yl}-N-(2-phenylethyl)piperidine-3-carboxamide
• IUPAC Traditional name: 1-{1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-4-yl}-N-(2-phenylethyl)piperidine-3-carboxamide
• Synonyms: 1'-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-N-(2-phenylethyl)-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.857965
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5348629
• LogD (pH = 7.4): -0.4471083
• Log P: 2.0859218
• Molar Refractivity: 118.9337 cm^3
• Polarizability: 45.37818 Å^3
• Polar Surface Area: 74.5 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.05
• LOG S: -3.95
• Polar Surface Area: 74.5 Å^2
• Rotatable Bonds: 7