5-[(3-acetamidopiperidin-1-yl)methyl]-2-methoxybenzoic acid

• ChemBase ID: 741185
• Molecular Formular: C16H22N2O4
• Molecular Mass: 306.35688
• Monoisotopic Mass: 306.15795719
• SMILES: c1(C(=O)O)c(ccc(c1)CN1CC(NC(=O)C)CCC1)OC
• Canonical SMILES: COc1ccc(cc1C(=O)O)CN1CCCC(C1)NC(=O)C
• InChI: InChI=1S/C16H22N2O4/c1-11(19)17-13-4-3-7-18(10-13)9-12-5-6-15(22-2)14(8-12)16(20)21/h5-6,8,13H,3-4,7,9-10H2,1-2H3,(H,17,19)(H,20,21)
• InChIKey: YJLDMPGZAVVHGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3-acetamidopiperidin-1-yl)methyl]-2-methoxybenzoic acid
• IUPAC Traditional name: 5-[(3-acetamidopiperidin-1-yl)methyl]-2-methoxybenzoic acid
• Synonyms: 5-{[3-(acetylamino)piperidin-1-yl]methyl}-2-methoxybenzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2059307
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.8094319
• LogD (pH = 7.4): -1.9621282
• Log P: -1.8116325
• Molar Refractivity: 82.9249 cm^3
• Polarizability: 31.93322 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.35
• LOG S: -3.04
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 5