2-{4-[(4-cyclopentyl-3-oxopiperazin-1-yl)methyl]phenoxy}propanoic acid

• ChemBase ID: 608747
• Molecular Formular: C19H26N2O4
• Molecular Mass: 346.42074
• Monoisotopic Mass: 346.18925732
• SMILES: N1(C(=O)CN(CC1)Cc1ccc(OC(C(=O)O)C)cc1)C1CCCC1
• Canonical SMILES: OC(=O)C(Oc1ccc(cc1)CN1CCN(C(=O)C1)C1CCCC1)C
• InChI: InChI=1S/C19H26N2O4/c1-14(19(23)24)25-17-8-6-15(7-9-17)12-20-10-11-21(18(22)13-20)16-4-2-3-5-16/h6-9,14,16H,2-5,10-13H2,1H3,(H,23,24)
• InChIKey: YTPAWECTOFZPIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(4-cyclopentyl-3-oxopiperazin-1-yl)methyl]phenoxy}propanoic acid
• IUPAC Traditional name: 2-{4-[(4-cyclopentyl-3-oxopiperazin-1-yl)methyl]phenoxy}propanoic acid
• Synonyms: 2-{4-[(4-cyclopentyl-3-oxopiperazin-1-yl)methyl]phenoxy}propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2500107
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.44458494
• LogD (pH = 7.4): -1.2641635
• Log P: -0.38124505
• Molar Refractivity: 93.7868 cm^3
• Polarizability: 36.746292 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: 1.8
• LOG S: -3.26
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 6