N-[(1-ethylpiperidin-3-yl)methyl]-3-(2-hydroxyphenyl)propanamide

• ChemBase ID: 714761
• Molecular Formular: C17H26N2O2
• Molecular Mass: 290.40054
• Monoisotopic Mass: 290.19942808
• SMILES: N1(CC(CNC(=O)CCc2c(O)cccc2)CCC1)CC
• Canonical SMILES: CCN1CCCC(C1)CNC(=O)CCc1ccccc1O
• InChI: InChI=1S/C17H26N2O2/c1-2-19-11-5-6-14(13-19)12-18-17(21)10-9-15-7-3-4-8-16(15)20/h3-4,7-8,14,20H,2,5-6,9-13H2,1H3,(H,18,21)
• InChIKey: YMEQUESHUUYWNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-ethylpiperidin-3-yl)methyl]-3-(2-hydroxyphenyl)propanamide
• IUPAC Traditional name: N-[(1-ethylpiperidin-3-yl)methyl]-3-(2-hydroxyphenyl)propanamide
• Synonyms: N-[(1-ethylpiperidin-3-yl)methyl]-3-(2-hydroxyphenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.594656
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2324224
• LogD (pH = 7.4): 0.25579998
• Log P: 1.4946713
• Molar Refractivity: 85.5853 cm^3
• Polarizability: 33.195206 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.7
• LOG S: -2.19
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 6