4-(3-fluorophenoxy)-1-[(5-methylfuran-2-yl)methyl]piperidine-4-carboxylic acid

• ChemBase ID: 794656
• Molecular Formular: C18H20FNO4
• Molecular Mass: 333.3541032
• Monoisotopic Mass: 333.13763635
• SMILES: C1(C(=O)O)(Oc2cc(F)ccc2)CCN(Cc2oc(cc2)C)CC1
• Canonical SMILES: Fc1cccc(c1)OC1(CCN(CC1)Cc1ccc(o1)C)C(=O)O
• InChI: InChI=1S/C18H20FNO4/c1-13-5-6-16(23-13)12-20-9-7-18(8-10-20,17(21)22)24-15-4-2-3-14(19)11-15/h2-6,11H,7-10,12H2,1H3,(H,21,22)
• InChIKey: BVWGTMFEBUAAMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-fluorophenoxy)-1-[(5-methylfuran-2-yl)methyl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-(3-fluorophenoxy)-1-[(5-methylfuran-2-yl)methyl]piperidine-4-carboxylic acid
• Synonyms: 4-(3-fluorophenoxy)-1-[(5-methyl-2-furyl)methyl]piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4644196
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.052955315
• LogD (pH = 7.4): -0.099733226
• Log P: -0.05218553
• Molar Refractivity: 86.4663 cm^3
• Polarizability: 33.147327 Å^3
• Polar Surface Area: 62.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.13
• LOG S: -6.37
• Polar Surface Area: 62.91 Å^2
• Rotatable Bonds: 5