2-(4-cyclopentyl-3-oxopiperazin-1-yl)-2-(4-methoxy-2-methylphenyl)acetic acid

• ChemBase ID: 776705
• Molecular Formular: C19H26N2O4
• Molecular Mass: 346.42074
• Monoisotopic Mass: 346.18925732
• SMILES: N1(C(c2c(cc(cc2)OC)C)C(=O)O)CC(=O)N(CC1)C1CCCC1
• Canonical SMILES: COc1ccc(c(c1)C)C(N1CCN(C(=O)C1)C1CCCC1)C(=O)O
• InChI: InChI=1S/C19H26N2O4/c1-13-11-15(25-2)7-8-16(13)18(19(23)24)20-9-10-21(17(22)12-20)14-5-3-4-6-14/h7-8,11,14,18H,3-6,9-10,12H2,1-2H3,(H,23,24)
• InChIKey: FONBEIYAMJAYSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0850766
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6713779
• LogD (pH = 7.4): -0.8402475
• Log P: 1.0438199
• Molar Refractivity: 94.0794 cm^3
• Polarizability: 36.67015 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: 3.03
• LOG S: -6.38
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 5