2-{4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl}-2-[4-(propan-2-yloxy)phenyl]acetic acid

• ChemBase ID: 695277
• Molecular Formular: C19H30N2O5
• Molecular Mass: 366.4519
• Monoisotopic Mass: 366.21547207
• SMILES: N1(C(C(=O)O)c2ccc(OC(C)C)cc2)CCN(CC1)CCOCCO
• Canonical SMILES: OCCOCCN1CCN(CC1)C(c1ccc(cc1)OC(C)C)C(=O)O
• InChI: InChI=1S/C19H30N2O5/c1-15(2)26-17-5-3-16(4-6-17)18(19(23)24)21-9-7-20(8-10-21)11-13-25-14-12-22/h3-6,15,18,22H,7-14H2,1-2H3,(H,23,24)
• InChIKey: MMSFQJWCEZYCFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl}-2-[4-(propan-2-yloxy)phenyl]acetic acid
• IUPAC Traditional name: {4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl}(4-isopropoxyphenyl)acetic acid
• Synonyms: {4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl}(4-isopropoxyphenyl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8980327
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.3564942
• LogD (pH = 7.4): -1.5083119
• Log P: -1.3560266
• Molar Refractivity: 99.4471 cm^3
• Polarizability: 39.10522 Å^3
• Polar Surface Area: 82.47 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.67
• LOG S: -4.51
• Polar Surface Area: 82.47 Å^2
• Rotatable Bonds: 10