2-(2,6-dimethoxyphenyl)-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid

• ChemBase ID: 701159
• Molecular Formular: C20H25N3O4
• Molecular Mass: 371.4302
• Monoisotopic Mass: 371.1845063
• SMILES: c1(C(N2CCN(Cc3cnccc3)CC2)C(=O)O)c(OC)cccc1OC
• Canonical SMILES: COc1cccc(c1C(N1CCN(CC1)Cc1cccnc1)C(=O)O)OC
• InChI: InChI=1S/C20H25N3O4/c1-26-16-6-3-7-17(27-2)18(16)19(20(24)25)23-11-9-22(10-12-23)14-15-5-4-8-21-13-15/h3-8,13,19H,9-12,14H2,1-2H3,(H,24,25)
• InChIKey: DHSLJABWVFVMLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,6-dimethoxyphenyl)-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid
• IUPAC Traditional name: (2,6-dimethoxyphenyl)[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid
• Synonyms: (2,6-dimethoxyphenyl)[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.2053816
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.0723385
• LogD (pH = 7.4): -1.2168792
• Log P: -1.0726434
• Molar Refractivity: 101.8628 cm^3
• Polarizability: 39.7837 Å^3
• Polar Surface Area: 75.13 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.86
• LOG S: -3.41
• Polar Surface Area: 75.13 Å^2
• Rotatable Bonds: 7