2-(2,3-dimethylphenyl)-2-{4-[(3-methylphenyl)methyl]-3-oxopiperazin-1-yl}acetic acid

• ChemBase ID: 520740
• Molecular Formular: C22H26N2O3
• Molecular Mass: 366.45344
• Monoisotopic Mass: 366.1943427
• SMILES: N1(C(c2c(c(ccc2)C)C)C(=O)O)CC(=O)N(Cc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CC1=O)C(c1cccc(c1C)C)C(=O)O
• InChI: InChI=1S/C22H26N2O3/c1-15-6-4-8-18(12-15)13-23-10-11-24(14-20(23)25)21(22(26)27)19-9-5-7-16(2)17(19)3/h4-9,12,21H,10-11,13-14H2,1-3H3,(H,26,27)
• InChIKey: DABCTBUVPNODOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dimethylphenyl)-2-{4-[(3-methylphenyl)methyl]-3-oxopiperazin-1-yl}acetic acid
• IUPAC Traditional name: (2,3-dimethylphenyl)({4-[(3-methylphenyl)methyl]-3-oxopiperazin-1-yl})acetic acid
• Synonyms: (2,3-dimethylphenyl)[4-(3-methylbenzyl)-3-oxopiperazin-1-yl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.195052
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1173203
• LogD (pH = 7.4): 0.78458166
• Log P: 2.257165
• Molar Refractivity: 105.898 cm^3
• Polarizability: 40.614986 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.28
• LOG S: -7.6
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 5