4-(3-acetylphenoxy)-1-(cyclohexylmethyl)piperidine-4-carboxylic acid

• ChemBase ID: 354264
• Molecular Formular: C21H29NO4
• Molecular Mass: 359.45926
• Monoisotopic Mass: 359.20965841
• SMILES: C1(C(=O)O)(Oc2cc(C(=O)C)ccc2)CCN(CC1)CC1CCCCC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)CC1CCCCC1)Oc1cccc(c1)C(=O)C
• InChI: InChI=1S/C21H29NO4/c1-16(23)18-8-5-9-19(14-18)26-21(20(24)25)10-12-22(13-11-21)15-17-6-3-2-4-7-17/h5,8-9,14,17H,2-4,6-7,10-13,15H2,1H3,(H,24,25)
• InChIKey: MRWJSXHDPWPDGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-acetylphenoxy)-1-(cyclohexylmethyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-(3-acetylphenoxy)-1-(cyclohexylmethyl)piperidine-4-carboxylic acid
• Synonyms: 4-(3-acetylphenoxy)-1-(cyclohexylmethyl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.259628
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.48796386
• LogD (pH = 7.4): 0.48297802
• Log P: 0.4891799
• Molar Refractivity: 100.2445 cm^3
• Polarizability: 39.26143 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.26
• LOG S: -4.96
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 6