N-{2-[1-(furan-2-ylmethyl)piperidin-3-yl]ethyl}-1H-pyrrole-2-carboxamide

• ChemBase ID: 706141
• Molecular Formular: C17H23N3O2
• Molecular Mass: 301.38342
• Monoisotopic Mass: 301.17902699
• SMILES: c1(C(=O)NCCC2CN(Cc3occc3)CCC2)[nH]ccc1
• Canonical SMILES: O=C(c1[nH]ccc1)NCCC1CCCN(C1)Cc1ccco1
• InChI: InChI=1S/C17H23N3O2/c21-17(16-6-1-8-18-16)19-9-7-14-4-2-10-20(12-14)13-15-5-3-11-22-15/h1,3,5-6,8,11,14,18H,2,4,7,9-10,12-13H2,(H,19,21)
• InChIKey: RQAVJZWWTXTMSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[1-(furan-2-ylmethyl)piperidin-3-yl]ethyl}-1H-pyrrole-2-carboxamide
• IUPAC Traditional name: N-{2-[1-(furan-2-ylmethyl)piperidin-3-yl]ethyl}-1H-pyrrole-2-carboxamide
• Synonyms: N-{2-[1-(2-furylmethyl)piperidin-3-yl]ethyl}-1H-pyrrole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.798407
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.2883174
• LogD (pH = 7.4): 0.40488926
• Log P: 1.7641428
• Molar Refractivity: 86.543 cm^3
• Polarizability: 32.86054 Å^3
• Polar Surface Area: 61.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.12
• LOG S: -3.21
• Polar Surface Area: 61.27 Å^2
• Rotatable Bonds: 6