5-{[2-(2-acetamidoethyl)piperidin-1-yl]methyl}-2-methoxybenzoic acid

• ChemBase ID: 483635
• Molecular Formular: C18H26N2O4
• Molecular Mass: 334.41004
• Monoisotopic Mass: 334.18925732
• SMILES: c1(C(=O)O)c(ccc(c1)CN1C(CCNC(=O)C)CCCC1)OC
• Canonical SMILES: COc1ccc(cc1C(=O)O)CN1CCCCC1CCNC(=O)C
• InChI: InChI=1S/C18H26N2O4/c1-13(21)19-9-8-15-5-3-4-10-20(15)12-14-6-7-17(24-2)16(11-14)18(22)23/h6-7,11,15H,3-5,8-10,12H2,1-2H3,(H,19,21)(H,22,23)
• InChIKey: CJEWWMKZIPIPLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[2-(2-acetamidoethyl)piperidin-1-yl]methyl}-2-methoxybenzoic acid
• IUPAC Traditional name: 5-{[2-(2-acetamidoethyl)piperidin-1-yl]methyl}-2-methoxybenzoic acid
• Synonyms: 5-({2-[2-(acetylamino)ethyl]-1-piperidinyl}methyl)-2-methoxybenzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.207103
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.323877
• LogD (pH = 7.4): -1.3425181
• Log P: -1.3232061
• Molar Refractivity: 92.3913 cm^3
• Polarizability: 35.604862 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.02
• LOG S: -2.51
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 7