2-{1-[1-(furan-2-ylmethyl)piperidine-3-amido]cyclohexyl}acetic acid

• ChemBase ID: 673211
• Molecular Formular: C19H28N2O4
• Molecular Mass: 348.43662
• Monoisotopic Mass: 348.20490739
• SMILES: C(=O)(C1CN(Cc2occc2)CCC1)NC1(CC(=O)O)CCCCC1
• Canonical SMILES: OC(=O)CC1(CCCCC1)NC(=O)C1CCCN(C1)Cc1ccco1
• InChI: InChI=1S/C19H28N2O4/c22-17(23)12-19(8-2-1-3-9-19)20-18(24)15-6-4-10-21(13-15)14-16-7-5-11-25-16/h5,7,11,15H,1-4,6,8-10,12-14H2,(H,20,24)(H,22,23)
• InChIKey: RGWJJIUJEYZPIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[1-(furan-2-ylmethyl)piperidine-3-amido]cyclohexyl}acetic acid
• IUPAC Traditional name: {1-[1-(furan-2-ylmethyl)piperidine-3-amido]cyclohexyl}acetic acid
• Synonyms: [1-({[1-(2-furylmethyl)piperidin-3-yl]carbonyl}amino)cyclohexyl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.209531
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.67729354
• LogD (pH = 7.4): -0.6905096
• Log P: -0.6659605
• Molar Refractivity: 93.6262 cm^3
• Polarizability: 36.63233 Å^3
• Polar Surface Area: 82.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.87
• LOG S: -2.48
• Polar Surface Area: 82.78 Å^2
• Rotatable Bonds: 6