1-(furan-2-ylmethyl)-N-[2-(1H-imidazol-1-yl)ethyl]piperidine-3-carboxamide

• ChemBase ID: 658163
• Molecular Formular: C16H22N4O2
• Molecular Mass: 302.37148
• Monoisotopic Mass: 302.17427596
• SMILES: C1(C(=O)NCCn2cncc2)CN(Cc2occc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)NCCn1cncc1
• InChI: InChI=1S/C16H22N4O2/c21-16(18-6-9-19-8-5-17-13-19)14-3-1-7-20(11-14)12-15-4-2-10-22-15/h2,4-5,8,10,13-14H,1,3,6-7,9,11-12H2,(H,18,21)
• InChIKey: XJMHDKPWYFKKBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-2-ylmethyl)-N-[2-(1H-imidazol-1-yl)ethyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-(furan-2-ylmethyl)-N-[2-(imidazol-1-yl)ethyl]piperidine-3-carboxamide
• Synonyms: 1-(2-furylmethyl)-N-[2-(1H-imidazol-1-yl)ethyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.161194
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.9491863
• LogD (pH = 7.4): -0.75099355
• Log P: 0.5275677
• Molar Refractivity: 83.8789 cm^3
• Polarizability: 32.189228 Å^3
• Polar Surface Area: 63.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.12
• LOG S: -2.82
• Polar Surface Area: 63.3 Å^2
• Rotatable Bonds: 6