2-[(1-benzylpiperidin-4-yl)carbamoyl]cyclohexane-1-carboxylic acid

• ChemBase ID: 23670
• Molecular Formular: C20H28N2O3
• Molecular Mass: 344.44792
• Monoisotopic Mass: 344.20999277
• SMILES: C(=O)(C1C(C(=O)O)CCCC1)NC1CCN(Cc2ccccc2)CC1
• Canonical SMILES: O=C(C1CCCCC1C(=O)O)NC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C20H28N2O3/c23-19(17-8-4-5-9-18(17)20(24)25)21-16-10-12-22(13-11-16)14-15-6-2-1-3-7-15/h1-3,6-7,16-18H,4-5,8-14H2,(H,21,23)(H,24,25)
• InChIKey: BSXKBWADEROCEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1-benzylpiperidin-4-yl)carbamoyl]cyclohexane-1-carboxylic acid
• IUPAC Traditional name: 2-[(1-benzylpiperidin-4-yl)carbamoyl]cyclohexane-1-carboxylic acid
• Synonyms: 2-{[(1-Benzyl-4-piperidinyl)amino]-carbonyl}cyclohexanecarboxylic acid

Database IDs

• MDL Number: MFCD06066289
• PubChem SID: 160986977
• PubChem CID: 17379085

CALCULATED PROPERTIES

• Acid pKa: 4.1678076
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.45859367
• LogD (pH = 7.4): -0.46311426
• Log P: -0.44806176
• Molar Refractivity: 96.8684 cm^3
• Polarizability: 37.896275 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false