1-(furan-2-ylmethyl)-N-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}piperidine-3-carboxamide

• ChemBase ID: 491897
• Molecular Formular: C18H26N4O3
• Molecular Mass: 346.42404
• Monoisotopic Mass: 346.20049071
• SMILES: c1(n(cnc1)CCOC)CNC(=O)C1CN(Cc2occc2)CCC1
• Canonical SMILES: COCCn1cncc1CNC(=O)C1CCCN(C1)Cc1ccco1
• InChI: InChI=1S/C18H26N4O3/c1-24-9-7-22-14-19-10-16(22)11-20-18(23)15-4-2-6-21(12-15)13-17-5-3-8-25-17/h3,5,8,10,14-15H,2,4,6-7,9,11-13H2,1H3,(H,20,23)
• InChIKey: VZGBYOXDVHEJMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-2-ylmethyl)-N-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}piperidine-3-carboxamide
• IUPAC Traditional name: 1-(furan-2-ylmethyl)-N-{[3-(2-methoxyethyl)imidazol-4-yl]methyl}piperidine-3-carboxamide
• Synonyms: 1-(2-furylmethyl)-N-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.0165415
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.0696683
• LogD (pH = 7.4): -0.93773353
• Log P: 0.32334557
• Molar Refractivity: 95.3235 cm^3
• Polarizability: 36.494064 Å^3
• Polar Surface Area: 72.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.58
• LOG S: -2.22
• Polar Surface Area: 72.53 Å^2
• Rotatable Bonds: 8