2-{1-[(3,4,5-trimethoxyphenyl)carbamoyl]piperidin-4-yl}acetic acid

• ChemBase ID: 37734
• Molecular Formular: C17H24N2O6
• Molecular Mass: 352.38226
• Monoisotopic Mass: 352.1634365
• SMILES: C1N(CCC(C1)CC(=O)O)C(=O)Nc1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(NC(=O)N2CCC(CC2)CC(=O)O)cc(c1OC)OC
• InChI: InChI=1S/C17H24N2O6/c1-23-13-9-12(10-14(24-2)16(13)25-3)18-17(22)19-6-4-11(5-7-19)8-15(20)21/h9-11H,4-8H2,1-3H3,(H,18,22)(H,20,21)
• InChIKey: GLESGQAYNPXJJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(3,4,5-trimethoxyphenyl)carbamoyl]piperidin-4-yl}acetic acid
• IUPAC Traditional name: {1-[(3,4,5-trimethoxyphenyl)carbamoyl]piperidin-4-yl}acetic acid
• Synonyms: (1-{[(3,4,5-Trimethoxyphenyl)amino]-carbonyl}piperidin-4-yl)acetic acid

Database IDs

• MDL Number: MFCD12028240
• PubChem SID: 161001041
• PubChem CID: 25220614

CALCULATED PROPERTIES

• Acid pKa: 4.086476
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.31319472
• LogD (pH = 7.4): -1.9939309
• Log P: 1.1134611
• Molar Refractivity: 91.7377 cm^3
• Polarizability: 34.837654 Å^3
• Polar Surface Area: 97.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false