4-(1-{2-[methyl(propan-2-yl)amino]acetyl}piperidin-3-yl)benzoic acid

• ChemBase ID: 555140
• Molecular Formular: C18H26N2O3
• Molecular Mass: 318.41064
• Monoisotopic Mass: 318.1943427
• SMILES: N1(C(=O)CN(C(C)C)C)CC(c2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: CN(C(C)C)CC(=O)N1CCCC(C1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C18H26N2O3/c1-13(2)19(3)12-17(21)20-10-4-5-16(11-20)14-6-8-15(9-7-14)18(22)23/h6-9,13,16H,4-5,10-12H2,1-3H3,(H,22,23)
• InChIKey: SWQIAQQSBIBFCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-{2-[methyl(propan-2-yl)amino]acetyl}piperidin-3-yl)benzoic acid
• IUPAC Traditional name: 4-(1-{2-[isopropyl(methyl)amino]acetyl}piperidin-3-yl)benzoic acid
• Synonyms: 4-[1-(N-isopropyl-N-methylglycyl)piperidin-3-yl]benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0672145
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.63348156
• LogD (pH = 7.4): -0.690585
• Log P: -0.6266925
• Molar Refractivity: 90.8205 cm^3
• Polarizability: 34.913525 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: 2.83
• LOG S: -3.94
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 5