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

• ChemBase ID: 851534
• Molecular Formular: C20H25NO4
• Molecular Mass: 343.4168
• Monoisotopic Mass: 343.17835829
• SMILES: C1(C(=O)O)(Oc2cc(ccc2)C)CCN(C(=O)C2CC=CCC2)CC1
• Canonical SMILES: Cc1cccc(c1)OC1(CCN(CC1)C(=O)C1CCC=CC1)C(=O)O
• InChI: InChI=1S/C20H25NO4/c1-15-6-5-9-17(14-15)25-20(19(23)24)10-12-21(13-11-20)18(22)16-7-3-2-4-8-16/h2-3,5-6,9,14,16H,4,7-8,10-13H2,1H3,(H,23,24)
• InChIKey: HLDNMDYDMCDPGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9201264
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4540634
• LogD (pH = 7.4): -0.16269188
• Log P: 3.0404074
• Molar Refractivity: 95.7279 cm^3
• Polarizability: 36.739132 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: 3.59
• LOG S: -4.77
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4