2-(4-methoxy-2,6-dimethylphenyl)-2-[4-(2-methoxyethyl)piperazin-1-yl]acetic acid

• ChemBase ID: 404713
• Molecular Formular: C18H28N2O4
• Molecular Mass: 336.42592
• Monoisotopic Mass: 336.20490739
• SMILES: c1(C(N2CCN(CC2)CCOC)C(=O)O)c(cc(cc1C)OC)C
• Canonical SMILES: COCCN1CCN(CC1)C(c1c(C)cc(cc1C)OC)C(=O)O
• InChI: InChI=1S/C18H28N2O4/c1-13-11-15(24-4)12-14(2)16(13)17(18(21)22)20-7-5-19(6-8-20)9-10-23-3/h11-12,17H,5-10H2,1-4H3,(H,21,22)
• InChIKey: UFIONOIPLHZCJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxy-2,6-dimethylphenyl)-2-[4-(2-methoxyethyl)piperazin-1-yl]acetic acid
• IUPAC Traditional name: (4-methoxy-2,6-dimethylphenyl)[4-(2-methoxyethyl)piperazin-1-yl]acetic acid
• Synonyms: (4-methoxy-2,6-dimethylphenyl)[4-(2-methoxyethyl)piperazin-1-yl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 0.92105335
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.45380777
• LogD (pH = 7.4): -0.46765518
• Log P: -0.4530288
• Molar Refractivity: 94.0698 cm^3
• Polarizability: 36.4786 Å^3
• Polar Surface Area: 62.24 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.69
• LOG S: -5.17
• Polar Surface Area: 62.24 Å^2
• Rotatable Bonds: 7