2-(4-cyclopentyl-3-oxopiperazin-1-yl)-2-(3-fluoro-4-methoxyphenyl)acetic acid

• ChemBase ID: 480498
• Molecular Formular: C18H23FN2O4
• Molecular Mass: 350.3846232
• Monoisotopic Mass: 350.16418545
• SMILES: N1(C(c2cc(c(cc2)OC)F)C(=O)O)CC(=O)N(CC1)C1CCCC1
• Canonical SMILES: COc1ccc(cc1F)C(N1CCN(C(=O)C1)C1CCCC1)C(=O)O
• InChI: InChI=1S/C18H23FN2O4/c1-25-15-7-6-12(10-14(15)19)17(18(23)24)20-8-9-21(16(22)11-20)13-4-2-3-5-13/h6-7,10,13,17H,2-5,8-9,11H2,1H3,(H,23,24)
• InChIKey: YMTOEECJCVENPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-cyclopentyl-3-oxopiperazin-1-yl)-2-(3-fluoro-4-methoxyphenyl)acetic acid
• IUPAC Traditional name: (4-cyclopentyl-3-oxopiperazin-1-yl)(3-fluoro-4-methoxyphenyl)acetic acid
• Synonyms: (4-cyclopentyl-3-oxopiperazin-1-yl)(3-fluoro-4-methoxyphenyl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8312654
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.30253252
• LogD (pH = 7.4): -1.2989202
• Log P: 1.2233652
• Molar Refractivity: 89.2546 cm^3
• Polarizability: 34.633175 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.57
• LOG S: -6.02
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 5