2-(4-cyclopentylpiperazin-1-yl)-2-(3,4-dimethoxyphenyl)acetic acid

• ChemBase ID: 540374
• Molecular Formular: C19H28N2O4
• Molecular Mass: 348.43662
• Monoisotopic Mass: 348.20490739
• SMILES: c1(C(N2CCN(CC2)C2CCCC2)C(=O)O)cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)C(N1CCN(CC1)C1CCCC1)C(=O)O
• InChI: InChI=1S/C19H28N2O4/c1-24-16-8-7-14(13-17(16)25-2)18(19(22)23)21-11-9-20(10-12-21)15-5-3-4-6-15/h7-8,13,15,18H,3-6,9-12H2,1-2H3,(H,22,23)
• InChIKey: LLPHYKSBIWVQEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-cyclopentylpiperazin-1-yl)-2-(3,4-dimethoxyphenyl)acetic acid
• IUPAC Traditional name: (4-cyclopentylpiperazin-1-yl)(3,4-dimethoxyphenyl)acetic acid
• Synonyms: (4-cyclopentylpiperazin-1-yl)(3,4-dimethoxyphenyl)acetic acid

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 62.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 3.8979714
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.24419126
• LogD (pH = 7.4): -0.2521641
• Log P: -0.23860002
• Molar Refractivity: 95.8203 cm^3
• Polarizability: 37.72982 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 62.24 Å^2
• Rotatable Bonds: 6
• H Acceptors: 6
• H Donor: 1
• Log P: 2.35
• LOG S: -5.82