N-[2-(3-hydroxypiperidin-1-yl)ethyl]-3-[(2-methylprop-2-en-1-yl)oxy]benzamide

• ChemBase ID: 438778
• Molecular Formular: C18H26N2O3
• Molecular Mass: 318.41064
• Monoisotopic Mass: 318.1943427
• SMILES: C(=O)(c1cc(OCC(=C)C)ccc1)NCCN1CC(O)CCC1
• Canonical SMILES: CC(=C)COc1cccc(c1)C(=O)NCCN1CCCC(C1)O
• InChI: InChI=1S/C18H26N2O3/c1-14(2)13-23-17-7-3-5-15(11-17)18(22)19-8-10-20-9-4-6-16(21)12-20/h3,5,7,11,16,21H,1,4,6,8-10,12-13H2,2H3,(H,19,22)
• InChIKey: QEUDBVPQRURQBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3-hydroxypiperidin-1-yl)ethyl]-3-[(2-methylprop-2-en-1-yl)oxy]benzamide
• IUPAC Traditional name: N-[2-(3-hydroxypiperidin-1-yl)ethyl]-3-[(2-methylprop-2-en-1-yl)oxy]benzamide
• Synonyms: N-[2-(3-hydroxypiperidin-1-yl)ethyl]-3-[(2-methylprop-2-en-1-yl)oxy]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.40768
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.59288913
• LogD (pH = 7.4): 1.1316887
• Log P: 1.658609
• Molar Refractivity: 91.4636 cm^3
• Polarizability: 35.267673 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.64
• LOG S: -3.78
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 7