1-(1-hydroxycyclopentanecarbonyl)-4-(2-methylphenoxy)piperidine-4-carboxylic acid

• ChemBase ID: 846450
• Molecular Formular: C19H25NO5
• Molecular Mass: 347.4055
• Monoisotopic Mass: 347.17327291
• SMILES: C1(C(=O)O)(Oc2c(C)cccc2)CCN(C(=O)C2(O)CCCC2)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)C(=O)C1(O)CCCC1)Oc1ccccc1C
• InChI: InChI=1S/C19H25NO5/c1-14-6-2-3-7-15(14)25-19(17(22)23)10-12-20(13-11-19)16(21)18(24)8-4-5-9-18/h2-3,6-7,24H,4-5,8-13H2,1H3,(H,22,23)
• InChIKey: QAJUSIBTUZNPQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-hydroxycyclopentanecarbonyl)-4-(2-methylphenoxy)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(1-hydroxycyclopentanecarbonyl)-4-(2-methylphenoxy)piperidine-4-carboxylic acid
• Synonyms: 1-[(1-hydroxycyclopentyl)carbonyl]-4-(2-methylphenoxy)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8597245
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.40989095
• LogD (pH = 7.4): -1.179507
• Log P: 2.0544279
• Molar Refractivity: 91.5643 cm^3
• Polarizability: 35.79535 Å^3
• Polar Surface Area: 87.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.02
• LOG S: -3.46
• Polar Surface Area: 87.07 Å^2
• Rotatable Bonds: 4