2-({[(1-benzylpiperidin-4-yl)carbamoyl]methyl}(4-methoxyphenyl)amino)acetic acid

• ChemBase ID: 36318
• Molecular Formular: C23H29N3O4
• Molecular Mass: 411.49406
• Monoisotopic Mass: 411.21580642
• SMILES: N(CC(=O)NC1CCN(Cc2ccccc2)CC1)(CC(=O)O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N(CC(=O)O)CC(=O)NC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C23H29N3O4/c1-30-21-9-7-20(8-10-21)26(17-23(28)29)16-22(27)24-19-11-13-25(14-12-19)15-18-5-3-2-4-6-18/h2-10,19H,11-17H2,1H3,(H,24,27)(H,28,29)
• InChIKey: NTUSNIXSZKBLPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[(1-benzylpiperidin-4-yl)carbamoyl]methyl}(4-methoxyphenyl)amino)acetic acid
• IUPAC Traditional name: ({[(1-benzylpiperidin-4-yl)carbamoyl]methyl}(4-methoxyphenyl)amino)acetic acid
• Synonyms: [{2-[(1-Benzylpiperidin-4-yl)amino]-2-oxoethyl}-(4-methoxyphenyl)amino]acetic acid

Database IDs

• MDL Number: MFCD12027607
• PubChem SID: 160999625
• PubChem CID: 25219992

CALCULATED PROPERTIES

• LogD (pH = 7.4): -0.7004451
• Log P: -0.6827949
• Molar Refractivity: 115.9016 cm^3
• Polarizability: 44.51295 Å^3
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 3.8482707
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.687622

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false