1-(cyclohex-3-ene-1-carbonyl)-4-(3-fluorophenoxy)piperidine-4-carboxylic acid

• ChemBase ID: 489220
• Molecular Formular: C19H22FNO4
• Molecular Mass: 347.3806832
• Monoisotopic Mass: 347.15328641
• SMILES: C1(C(=O)O)(Oc2cc(F)ccc2)CCN(C(=O)C2CC=CCC2)CC1
• Canonical SMILES: Fc1cccc(c1)OC1(CCN(CC1)C(=O)C1CCC=CC1)C(=O)O
• InChI: InChI=1S/C19H22FNO4/c20-15-7-4-8-16(13-15)25-19(18(23)24)9-11-21(12-10-19)17(22)14-5-2-1-3-6-14/h1-2,4,7-8,13-14H,3,5-6,9-12H2,(H,23,24)
• InChIKey: PNFNAJOGPLYIIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclohex-3-ene-1-carbonyl)-4-(3-fluorophenoxy)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(cyclohex-3-ene-1-carbonyl)-4-(3-fluorophenoxy)piperidine-4-carboxylic acid
• Synonyms: 1-(cyclohex-3-en-1-ylcarbonyl)-4-(3-fluorophenoxy)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7641547
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9328056
• LogD (pH = 7.4): -0.60881674
• Log P: 2.669688
• Molar Refractivity: 90.9031 cm^3
• Polarizability: 34.689346 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.23
• LOG S: -4.49
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4