N-[3-(furan-2-yl)phenyl]-1-(thiophen-3-ylmethyl)piperidine-4-carboxamide

• ChemBase ID: 716983
• Molecular Formular: C21H22N2O2S
• Molecular Mass: 366.47658
• Monoisotopic Mass: 366.14019895
• SMILES: C(=O)(Nc1cc(c2occc2)ccc1)C1CCN(Cc2cscc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1ccsc1)Nc1cccc(c1)c1ccco1
• InChI: InChI=1S/C21H22N2O2S/c24-21(17-6-9-23(10-7-17)14-16-8-12-26-15-16)22-19-4-1-3-18(13-19)20-5-2-11-25-20/h1-5,8,11-13,15,17H,6-7,9-10,14H2,(H,22,24)
• InChIKey: AUHJZPZGPOWIIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(furan-2-yl)phenyl]-1-(thiophen-3-ylmethyl)piperidine-4-carboxamide
• IUPAC Traditional name: N-[3-(furan-2-yl)phenyl]-1-(thiophen-3-ylmethyl)piperidine-4-carboxamide
• Synonyms: N-[3-(2-furyl)phenyl]-1-(3-thienylmethyl)-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.778131
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9780631
• LogD (pH = 7.4): 2.7156641
• Log P: 3.909969
• Molar Refractivity: 105.8928 cm^3
• Polarizability: 41.2754 Å^3
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.93
• LOG S: -4.96
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 5