2-(2,4-dimethylphenyl)-2-(4-{[(propan-2-yl)carbamoyl]methyl}piperazin-1-yl)acetic acid

• ChemBase ID: 458842
• Molecular Formular: C19H29N3O3
• Molecular Mass: 347.45186
• Monoisotopic Mass: 347.2208918
• SMILES: N1(C(c2c(cc(cc2)C)C)C(=O)O)CCN(CC(=O)NC(C)C)CC1
• Canonical SMILES: CC(NC(=O)CN1CCN(CC1)C(c1ccc(cc1C)C)C(=O)O)C
• InChI: InChI=1S/C19H29N3O3/c1-13(2)20-17(23)12-21-7-9-22(10-8-21)18(19(24)25)16-6-5-14(3)11-15(16)4/h5-6,11,13,18H,7-10,12H2,1-4H3,(H,20,23)(H,24,25)
• InChIKey: CBEQGASWBYXESF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-dimethylphenyl)-2-(4-{[(propan-2-yl)carbamoyl]methyl}piperazin-1-yl)acetic acid
• IUPAC Traditional name: (2,4-dimethylphenyl)({4-[(isopropylcarbamoyl)methyl]piperazin-1-yl})acetic acid
• Synonyms: (2,4-dimethylphenyl){4-[2-(isopropylamino)-2-oxoethyl]piperazin-1-yl}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 0.71523714
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.57143724
• LogD (pH = 7.4): -0.60227334
• Log P: -0.57178026
• Molar Refractivity: 98.534 cm^3
• Polarizability: 38.15512 Å^3
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.63
• LOG S: -6.05
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 6