4-[(2-methylprop-2-en-1-yl)oxy]-N-[(3R,4R)-4-(piperidin-1-yl)oxolan-3-yl]benzamide

• ChemBase ID: 574715
• Molecular Formular: C20H28N2O3
• Molecular Mass: 344.44792
• Monoisotopic Mass: 344.20999277
• SMILES: C(=O)(N[C@@H]1[C@@H](N2CCCCC2)COC1)c1ccc(OCC(=C)C)cc1
• Canonical SMILES: O=C(c1ccc(cc1)OCC(=C)C)N[C@H]1COC[C@@H]1N1CCCCC1
• InChI: InChI=1S/C20H28N2O3/c1-15(2)12-25-17-8-6-16(7-9-17)20(23)21-18-13-24-14-19(18)22-10-4-3-5-11-22/h6-9,18-19H,1,3-5,10-14H2,2H3,(H,21,23)/t18-,19-/m0/s1
• InChIKey: PRRVJBZDRRRJCP-OALUTQOASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-methylprop-2-en-1-yl)oxy]-N-[(3R,4R)-4-(piperidin-1-yl)oxolan-3-yl]benzamide
• IUPAC Traditional name: 4-[(2-methylprop-2-en-1-yl)oxy]-N-[(3R,4R)-4-(piperidin-1-yl)oxolan-3-yl]benzamide
• Synonyms: 4-[(2-methylprop-2-en-1-yl)oxy]-N-[(3R*,4R*)-4-piperidin-1-yltetrahydrofuran-3-yl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.099923
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.41693455
• LogD (pH = 7.4): 2.1326096
• Log P: 2.6345463
• Molar Refractivity: 98.517 cm^3
• Polarizability: 38.294052 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.74
• LOG S: -4.91
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 6