N-[2-(5-methylfuran-2-yl)ethyl]-6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide

• ChemBase ID: 444213
• Molecular Formular: C20H25N3O3
• Molecular Mass: 355.4308
• Monoisotopic Mass: 355.18959168
• SMILES: N1(C(=O)CCC(C(=O)NCCc2oc(cc2)C)C1)CCc1ncccc1
• Canonical SMILES: Cc1ccc(o1)CCNC(=O)C1CCC(=O)N(C1)CCc1ccccn1
• InChI: InChI=1S/C20H25N3O3/c1-15-5-7-18(26-15)9-12-22-20(25)16-6-8-19(24)23(14-16)13-10-17-4-2-3-11-21-17/h2-5,7,11,16H,6,8-10,12-14H2,1H3,(H,22,25)
• InChIKey: PVBHCZDRHATDMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-methylfuran-2-yl)ethyl]-6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide
• IUPAC Traditional name: N-[2-(5-methylfuran-2-yl)ethyl]-6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide
• Synonyms: N-[2-(5-methyl-2-furyl)ethyl]-6-oxo-1-[2-(2-pyridinyl)ethyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.142263
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.70957404
• LogD (pH = 7.4): 0.7529625
• Log P: 0.753547
• Molar Refractivity: 98.2119 cm^3
• Polarizability: 37.76821 Å^3
• Polar Surface Area: 75.44 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: 1.16
• LOG S: -3.77
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 7