1-{4-[(2,3-dimethylcyclohexyl)amino]piperidin-1-yl}ethan-1-one

• ChemBase ID: 35018
• Molecular Formular: C15H28N2O
• Molecular Mass: 252.39562
• Monoisotopic Mass: 252.22016353
• SMILES: N1(C(=O)C)CCC(NC2C(C(CCC2)C)C)CC1
• Canonical SMILES: CC1CCCC(C1C)NC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C15H28N2O/c1-11-5-4-6-15(12(11)2)16-14-7-9-17(10-8-14)13(3)18/h11-12,14-16H,4-10H2,1-3H3
• InChIKey: ZPLRHLITMOXCRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(2,3-dimethylcyclohexyl)amino]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 1-{4-[(2,3-dimethylcyclohexyl)amino]piperidin-1-yl}ethanone
• Synonyms: 1-Acetyl-N-(2,3-dimethylcyclohexyl)piperidin-4-amine

Database IDs

• MDL Number: MFCD12027200
• PubChem SID: 160998325
• PubChem CID: 25219598

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.7274498
• LogD (pH = 7.4): -1.566712
• Log P: 1.5120845
• Molar Refractivity: 74.4501 cm^3
• Polarizability: 29.63688 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false