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

• ChemBase ID: 722891
• Molecular Formular: C20H23N5O2
• Molecular Mass: 365.42892
• Monoisotopic Mass: 365.185175
• SMILES: c1(n(ccn1)Cc1ncccc1)C1CN(C(=O)NCc2occc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1Cc1ccccn1)NCc1ccco1
• InChI: InChI=1S/C20H23N5O2/c26-20(23-13-18-7-4-12-27-18)25-10-3-5-16(14-25)19-22-9-11-24(19)15-17-6-1-2-8-21-17/h1-2,4,6-9,11-12,16H,3,5,10,13-15H2,(H,23,26)
• InChIKey: FJLXSVLPKNNZRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.282827
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.59391755
• LogD (pH = 7.4): 1.3067309
• Log P: 1.3340671
• Molar Refractivity: 100.7041 cm^3
• Polarizability: 38.57394 Å^3
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.89
• LOG S: -1.32
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 5