2-(2,4-dimethylphenyl)-2-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]acetic acid

• ChemBase ID: 341710
• Molecular Formular: C20H28N2O3
• Molecular Mass: 344.44792
• Monoisotopic Mass: 344.20999277
• SMILES: C(=O)(N1CCCC1)C1CCN(C(c2c(cc(cc2)C)C)C(=O)O)CC1
• Canonical SMILES: OC(=O)C(c1ccc(cc1C)C)N1CCC(CC1)C(=O)N1CCCC1
• InChI: InChI=1S/C20H28N2O3/c1-14-5-6-17(15(2)13-14)18(20(24)25)21-11-7-16(8-12-21)19(23)22-9-3-4-10-22/h5-6,13,16,18H,3-4,7-12H2,1-2H3,(H,24,25)
• InChIKey: QVISYNWOVDJZPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-dimethylphenyl)-2-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]acetic acid
• IUPAC Traditional name: (2,4-dimethylphenyl)[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]acetic acid
• Synonyms: (2,4-dimethylphenyl)[4-(pyrrolidin-1-ylcarbonyl)piperidin-1-yl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.5663612
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.020609507
• LogD (pH = 7.4): 0.018690608
• Log P: 0.02058407
• Molar Refractivity: 98.0515 cm^3
• Polarizability: 37.74111 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.96
• LOG S: -6.31
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 4