N-ethyl-N-(4-hydroxybutyl)-3-(piperidin-3-yl)benzamide

• ChemBase ID: 353298
• Molecular Formular: C18H28N2O2
• Molecular Mass: 304.42712
• Monoisotopic Mass: 304.21507815
• SMILES: C(=O)(c1cc(C2CNCCC2)ccc1)N(CC)CCCCO
• Canonical SMILES: OCCCCN(C(=O)c1cccc(c1)C1CCCNC1)CC
• InChI: InChI=1S/C18H28N2O2/c1-2-20(11-3-4-12-21)18(22)16-8-5-7-15(13-16)17-9-6-10-19-14-17/h5,7-8,13,17,19,21H,2-4,6,9-12,14H2,1H3
• InChIKey: FGQUPJQTCISFIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-N-(4-hydroxybutyl)-3-(piperidin-3-yl)benzamide
• IUPAC Traditional name: N-ethyl-N-(4-hydroxybutyl)-3-(piperidin-3-yl)benzamide
• Synonyms: N-ethyl-N-(4-hydroxybutyl)-3-piperidin-3-ylbenzamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 7
• H Acceptors: 3
• H Donor: 2
• Log P: 1.19
• LOG S: -2.44
• Polar Surface Area: 52.57 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 15.972544
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.5177832
• LogD (pH = 7.4): -0.7745009
• Log P: 1.6982852
• Molar Refractivity: 90.8247 cm^3
• Polarizability: 34.754055 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 7