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

• ChemBase ID: 394972
• Molecular Formular: C18H26N2O4
• Molecular Mass: 334.41004
• Monoisotopic Mass: 334.18925732
• SMILES: N1(C(=O)CN(CCOC)C)CC(c2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: COCCN(CC(=O)N1CCCC(C1)c1ccc(cc1)C(=O)O)C
• InChI: InChI=1S/C18H26N2O4/c1-19(10-11-24-2)13-17(21)20-9-3-4-16(12-20)14-5-7-15(8-6-14)18(22)23/h5-8,16H,3-4,9-13H2,1-2H3,(H,22,23)
• InChIKey: BLTURJNPVQBVMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 1
• Log P: 1.43
• LOG S: -2.86

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 4.0669456
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3416303
• LogD (pH = 7.4): -1.655864
• Log P: -1.3477644
• Molar Refractivity: 92.6966 cm^3
• Polarizability: 35.62025 Å^3
• Polar Surface Area: 70.08 Å^2