2-(2-chloro-6-methoxyphenyl)-2-(4-cyclopentyl-3-oxopiperazin-1-yl)acetic acid

• ChemBase ID: 516581
• Molecular Formular: C18H23ClN2O4
• Molecular Mass: 366.83922
• Monoisotopic Mass: 366.13463491
• SMILES: N1(C(c2c(Cl)cccc2OC)C(=O)O)CC(=O)N(CC1)C1CCCC1
• Canonical SMILES: COc1cccc(c1C(N1CCN(C(=O)C1)C1CCCC1)C(=O)O)Cl
• InChI: InChI=1S/C18H23ClN2O4/c1-25-14-8-4-7-13(19)16(14)17(18(23)24)20-9-10-21(15(22)11-20)12-5-2-3-6-12/h4,7-8,12,17H,2-3,5-6,9-11H2,1H3,(H,23,24)
• InChIKey: XHEOCOHJHQNZDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloro-6-methoxyphenyl)-2-(4-cyclopentyl-3-oxopiperazin-1-yl)acetic acid
• IUPAC Traditional name: (2-chloro-6-methoxyphenyl)(4-cyclopentyl-3-oxopiperazin-1-yl)acetic acid
• Synonyms: (2-chloro-6-methoxyphenyl)(4-cyclopentyl-3-oxopiperazin-1-yl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.7204363
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7595034
• LogD (pH = 7.4): -0.8468997
• Log P: 1.8072515
• Molar Refractivity: 93.843 cm^3
• Polarizability: 36.82515 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: 3.39
• LOG S: -6.84
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 5