N-(oxan-3-yl)-1-[1-(3-phenylpropyl)piperidin-4-yl]piperidine-4-carboxamide

• ChemBase ID: 431685
• Molecular Formular: C25H39N3O2
• Molecular Mass: 413.59606
• Monoisotopic Mass: 413.3042275
• SMILES: C(=O)(NC1COCCC1)C1CCN(C2CCN(CC2)CCCc2ccccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)CCCc1ccccc1)NC1CCCOC1
• InChI: InChI=1S/C25H39N3O2/c29-25(26-23-9-5-19-30-20-23)22-10-17-28(18-11-22)24-12-15-27(16-13-24)14-4-8-21-6-2-1-3-7-21/h1-3,6-7,22-24H,4-5,8-20H2,(H,26,29)
• InChIKey: AKBFLABANLDKBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(oxan-3-yl)-1-[1-(3-phenylpropyl)piperidin-4-yl]piperidine-4-carboxamide
• IUPAC Traditional name: N-(oxan-3-yl)-1-[1-(3-phenylpropyl)piperidin-4-yl]piperidine-4-carboxamide
• Synonyms: 1'-(3-phenylpropyl)-N-(tetrahydro-2H-pyran-3-yl)-1,4'-bipiperidine-4-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 1
• Log P: 2.85
• LOG S: -4.65
• Polar Surface Area: 44.81 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 15.703289
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.9075682
• LogD (pH = 7.4): -0.38998604
• Log P: 2.5831118
• Molar Refractivity: 122.7633 cm^3
• Polarizability: 48.018345 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 7