1-[1-(oxan-4-yl)piperidin-4-yl]-N-(2-phenylethyl)piperidine-4-carboxamide

• ChemBase ID: 640586
• Molecular Formular: C24H37N3O2
• Molecular Mass: 399.56948
• Monoisotopic Mass: 399.28857744
• SMILES: N1(C2CCN(CC2)C2CCOCC2)CCC(C(=O)NCCc2ccccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)C1CCOCC1)NCCc1ccccc1
• InChI: InChI=1S/C24H37N3O2/c28-24(25-13-6-20-4-2-1-3-5-20)21-7-14-26(15-8-21)22-9-16-27(17-10-22)23-11-18-29-19-12-23/h1-5,21-23H,6-19H2,(H,25,28)
• InChIKey: ARSIEXCYLPDCDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.009197
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.9212418
• LogD (pH = 7.4): -1.4260603
• Log P: 1.6811401
• Molar Refractivity: 118.3831 cm^3
• Polarizability: 46.251038 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: 0.25
• LOG S: -2.99
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 6