N-[2-(1-ethylpiperidin-3-yl)ethyl]-4-hydroxy-3-methylbenzamide

• ChemBase ID: 861343
• Molecular Formular: C17H26N2O2
• Molecular Mass: 290.40054
• Monoisotopic Mass: 290.19942808
• SMILES: C(=O)(c1cc(c(cc1)O)C)NCCC1CN(CCC1)CC
• Canonical SMILES: CCN1CCCC(C1)CCNC(=O)c1ccc(c(c1)C)O
• InChI: InChI=1S/C17H26N2O2/c1-3-19-10-4-5-14(12-19)8-9-18-17(21)15-6-7-16(20)13(2)11-15/h6-7,11,14,20H,3-5,8-10,12H2,1-2H3,(H,18,21)
• InChIKey: TZRWMMBZPUCHDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1-ethylpiperidin-3-yl)ethyl]-4-hydroxy-3-methylbenzamide
• IUPAC Traditional name: N-[2-(1-ethylpiperidin-3-yl)ethyl]-4-hydroxy-3-methylbenzamide
• Synonyms: N-[2-(1-ethylpiperidin-3-yl)ethyl]-4-hydroxy-3-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.786805
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.8548441
• LogD (pH = 7.4): 0.3637747
• Log P: 1.4977769
• Molar Refractivity: 86.6739 cm^3
• Polarizability: 32.899204 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.72
• LOG S: -3.06
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 5