2-(2-ethoxyphenyl)-2-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]acetic acid

• ChemBase ID: 604674
• Molecular Formular: C20H28N2O4
• Molecular Mass: 360.44732
• Monoisotopic Mass: 360.20490739
• SMILES: C(=O)(N1CCCC1)C1CCN(C(c2c(OCC)cccc2)C(=O)O)CC1
• Canonical SMILES: CCOc1ccccc1C(N1CCC(CC1)C(=O)N1CCCC1)C(=O)O
• InChI: InChI=1S/C20H28N2O4/c1-2-26-17-8-4-3-7-16(17)18(20(24)25)21-13-9-15(10-14-21)19(23)22-11-5-6-12-22/h3-4,7-8,15,18H,2,5-6,9-14H2,1H3,(H,24,25)
• InChIKey: NZQZVWVHRXSQLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-ethoxyphenyl)-2-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]acetic acid
• IUPAC Traditional name: (2-ethoxyphenyl)[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]acetic acid
• Synonyms: (2-ethoxyphenyl)[4-(pyrrolidin-1-ylcarbonyl)piperidin-1-yl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.3219242
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.8051651
• LogD (pH = 7.4): -0.8178324
• Log P: -0.8051041
• Molar Refractivity: 99.1809 cm^3
• Polarizability: 38.582474 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.49
• LOG S: -6.03
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 6