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

• ChemBase ID: 507723
• Molecular Formular: C24H33N3O2
• Molecular Mass: 395.53772
• Monoisotopic Mass: 395.25727731
• SMILES: C(=O)(NC1CN(CCc2ccccc2)CCC1)C1CCN(Cc2occc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1ccco1)NC1CCCN(C1)CCc1ccccc1
• InChI: InChI=1S/C24H33N3O2/c28-24(21-11-15-27(16-12-21)19-23-9-5-17-29-23)25-22-8-4-13-26(18-22)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: PSWDTEXPIGEWLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.535806
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.5617385
• LogD (pH = 7.4): 0.9740278
• Log P: 2.9620767
• Molar Refractivity: 116.6903 cm^3
• Polarizability: 45.298973 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: 3.1
• LOG S: -3.12
• Polar Surface Area: 48.72 Å^2
• Rotatable Bonds: 7