4-(2-fluoro-5-methylphenoxy)-1-(morpholine-2-carbonyl)piperidine-4-carboxylic acid

• ChemBase ID: 607366
• Molecular Formular: C18H23FN2O5
• Molecular Mass: 366.3840232
• Monoisotopic Mass: 366.15910007
• SMILES: C1(Oc2c(ccc(c2)C)F)(C(=O)O)CCN(C(=O)C2OCCNC2)CC1
• Canonical SMILES: Cc1ccc(c(c1)OC1(CCN(CC1)C(=O)C1OCCNC1)C(=O)O)F
• InChI: InChI=1S/C18H23FN2O5/c1-12-2-3-13(19)14(10-12)26-18(17(23)24)4-7-21(8-5-18)16(22)15-11-20-6-9-25-15/h2-3,10,15,20H,4-9,11H2,1H3,(H,23,24)
• InChIKey: NFHVJTZSNZVLGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-fluoro-5-methylphenoxy)-1-(morpholine-2-carbonyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-(2-fluoro-5-methylphenoxy)-1-(morpholine-2-carbonyl)piperidine-4-carboxylic acid
• Synonyms: 4-(2-fluoro-5-methylphenoxy)-1-(morpholin-2-ylcarbonyl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3760352
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.5374428
• LogD (pH = 7.4): -1.6815568
• Log P: -1.5405668
• Molar Refractivity: 90.5796 cm^3
• Polarizability: 35.307014 Å^3
• Polar Surface Area: 88.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.76
• LOG S: -2.52
• Polar Surface Area: 88.1 Å^2
• Rotatable Bonds: 4