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

• ChemBase ID: 690252
• Molecular Formular: C25H35N3O2
• Molecular Mass: 409.5643
• Monoisotopic Mass: 409.27292738
• SMILES: N1(CC(C(=O)NCCc2occc2)CCC1)C1CCN(CC1)CCc1ccccc1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)CCc1ccccc1)NCCc1ccco1
• InChI: InChI=1S/C25H35N3O2/c29-25(26-14-10-24-9-5-19-30-24)22-8-4-15-28(20-22)23-12-17-27(18-13-23)16-11-21-6-2-1-3-7-21/h1-3,5-7,9,19,22-23H,4,8,10-18,20H2,(H,26,29)
• InChIKey: MYKVZVAKUWSHTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.504029
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.6981955
• LogD (pH = 7.4): -0.33277926
• Log P: 2.720541
• Molar Refractivity: 121.6225 cm^3
• Polarizability: 47.144356 Å^3
• Polar Surface Area: 48.72 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.47
• LOG S: -5.15
• Polar Surface Area: 48.72 Å^2
• Rotatable Bonds: 8