N-(furan-2-ylmethyl)-1-[1-(2-phenylethyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase ID: 393378
• Molecular Formular: C24H33N3O2
• Molecular Mass: 395.53772
• Monoisotopic Mass: 395.25727731
• SMILES: N1(CC(C(=O)NCc2occc2)CCC1)C1CCN(CC1)CCc1ccccc1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)CCc1ccccc1)NCc1ccco1
• InChI: InChI=1S/C24H33N3O2/c28-24(25-18-23-9-5-17-29-23)21-8-4-13-27(19-21)22-11-15-26(16-12-22)14-10-20-6-2-1-3-7-20/h1-3,5-7,9,17,21-22H,4,8,10-16,18-19H2,(H,25,28)
• InChIKey: JNZKZXDYKDIVJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)-1-[1-(2-phenylethyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC Traditional name: N-(furan-2-ylmethyl)-1-[1-(2-phenylethyl)piperidin-4-yl]piperidine-3-carboxamide
• Synonyms: N-(2-furylmethyl)-1'-(2-phenylethyl)-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.849478
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.7430472
• LogD (pH = 7.4): -0.3314792
• Log P: 2.6605814
• Molar Refractivity: 116.7571 cm^3
• Polarizability: 45.29895 Å^3
• Polar Surface Area: 48.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.09
• LOG S: -4.72
• Polar Surface Area: 48.72 Å^2
• Rotatable Bonds: 7