2-{[methyl(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl}benzoic acid

• ChemBase ID: 608095
• Molecular Formular: C18H28N2O2
• Molecular Mass: 304.42712
• Monoisotopic Mass: 304.21507815
• SMILES: N1C(CC(N(Cc2c(C(=O)O)cccc2)C)CC1(C)C)(C)C
• Canonical SMILES: CN(C1CC(C)(C)NC(C1)(C)C)Cc1ccccc1C(=O)O
• InChI: InChI=1S/C18H28N2O2/c1-17(2)10-14(11-18(3,4)19-17)20(5)12-13-8-6-7-9-15(13)16(21)22/h6-9,14,19H,10-12H2,1-5H3,(H,21,22)
• InChIKey: OCLOIASYZAHPOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[methyl(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl}benzoic acid
• IUPAC Traditional name: 2-{[methyl(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl}benzoic acid
• Synonyms: 2-{[methyl(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3039236
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.4870198
• LogD (pH = 7.4): -0.71886444
• Log P: 0.025957836
• Molar Refractivity: 90.1273 cm^3
• Polarizability: 35.233776 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.92
• LOG S: -4.77
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 4