2-chloro-N-(2-hydroxyethyl)-4-(piperidin-1-yl)benzamide

• ChemBase ID: 42793
• Molecular Formular: C14H19ClN2O2
• Molecular Mass: 282.76586
• Monoisotopic Mass: 282.11350554
• SMILES: c1(c(cc(N2CCCCC2)cc1)Cl)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1ccc(cc1Cl)N1CCCCC1
• InChI: InChI=1S/C14H19ClN2O2/c15-13-10-11(17-7-2-1-3-8-17)4-5-12(13)14(19)16-6-9-18/h4-5,10,18H,1-3,6-9H2,(H,16,19)
• InChIKey: VGSSDQPXMFKIRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(2-hydroxyethyl)-4-(piperidin-1-yl)benzamide
• IUPAC Traditional name: 2-chloro-N-(2-hydroxyethyl)-4-(piperidin-1-yl)benzamide
• Synonyms: 2-Chloro-N-(2-hydroxyethyl)-4-piperidinobenzenecarboxamide

Database IDs

• MDL Number: MFCD09152713
• PubChem SID: 162047556
• PubChem CID: 24213758

CALCULATED PROPERTIES

• Acid pKa: 14.245991
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9195832
• LogD (pH = 7.4): 1.9199106
• Log P: 1.9199148
• Molar Refractivity: 77.7008 cm^3
• Polarizability: 28.992863 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98 - 100 °C; 98-100°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%