3-[(1-acetylpiperidin-4-yl)oxy]-4-methoxy-N-[2-(propan-2-yloxy)ethyl]benzamide

• ChemBase ID: 336787
• Molecular Formular: C20H30N2O5
• Molecular Mass: 378.4626
• Monoisotopic Mass: 378.21547207
• SMILES: N1(C(=O)C)CCC(Oc2cc(C(=O)NCCOC(C)C)ccc2OC)CC1
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)C(=O)C)C(=O)NCCOC(C)C
• InChI: InChI=1S/C20H30N2O5/c1-14(2)26-12-9-21-20(24)16-5-6-18(25-4)19(13-16)27-17-7-10-22(11-8-17)15(3)23/h5-6,13-14,17H,7-12H2,1-4H3,(H,21,24)
• InChIKey: QJENBASPHVGETO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1-acetylpiperidin-4-yl)oxy]-4-methoxy-N-[2-(propan-2-yloxy)ethyl]benzamide
• IUPAC Traditional name: 3-[(1-acetylpiperidin-4-yl)oxy]-N-(2-isopropoxyethyl)-4-methoxybenzamide
• Synonyms: 3-[(1-acetyl-4-piperidinyl)oxy]-N-(2-isopropoxyethyl)-4-methoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.67867
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.71232736
• LogD (pH = 7.4): 0.71232754
• Log P: 0.7123276
• Molar Refractivity: 102.8927 cm^3
• Polarizability: 39.661854 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.3
• LOG S: -3.5
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 6