1-[4-(dimethylamino)piperidin-1-yl]-2-(piperidin-4-yl)ethan-1-one

• ChemBase ID: 265111
• Molecular Formular: C14H27N3O
• Molecular Mass: 253.38368
• Monoisotopic Mass: 253.2154125
• SMILES: N1(C(=O)CC2CCNCC2)CCC(CC1)N(C)C
• Canonical SMILES: CN(C1CCN(CC1)C(=O)CC1CCNCC1)C
• InChI: InChI=1S/C14H27N3O/c1-16(2)13-5-9-17(10-6-13)14(18)11-12-3-7-15-8-4-12/h12-13,15H,3-11H2,1-2H3
• InChIKey: FESMZNRTWWLTFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(dimethylamino)piperidin-1-yl]-2-(piperidin-4-yl)ethan-1-one
• IUPAC Traditional name: 1-[4-(dimethylamino)piperidin-1-yl]-2-(piperidin-4-yl)ethanone
• Synonyms: 1-[4-(dimethylamino)piperidin-1-yl]-2-(piperidin-4-yl)ethan-1-one

Database IDs

• MDL Number: MFCD12439486
• PubChem SID: 164321021
• PubChem CID: 43586221

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -6.9043136
• LogD (pH = 7.4): -5.0776806
• Log P: -0.2639507
• Molar Refractivity: 74.7171 cm^3
• Polarizability: 29.319347 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.093

Product Information

• Purity: 95%