N-[2-(furan-2-yl)ethyl]-1-[1-(3-phenylpropyl)piperidin-4-yl]piperidine-4-carboxamide

• ChemBase ID: 714795
• Molecular Formular: C26H37N3O2
• Molecular Mass: 423.59088
• Monoisotopic Mass: 423.28857744
• SMILES: N1(C2CCN(CC2)CCCc2ccccc2)CCC(C(=O)NCCc2occc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)CCCc1ccccc1)NCCc1ccco1
• InChI: InChI=1S/C26H37N3O2/c30-26(27-15-10-25-9-5-21-31-25)23-11-19-29(20-12-23)24-13-17-28(18-14-24)16-4-8-22-6-2-1-3-7-22/h1-3,5-7,9,21,23-24H,4,8,10-20H2,(H,27,30)
• InChIKey: IAXZVGJYUMQEDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.4692
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.4814777
• LogD (pH = 7.4): 0.03610439
• Log P: 3.0092022
• Molar Refractivity: 126.3775 cm^3
• Polarizability: 48.98918 Å^3
• Polar Surface Area: 48.72 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.36
• LOG S: -4.12
• Polar Surface Area: 48.72 Å^2
• Rotatable Bonds: 9