N-(2-hydroxyethyl)-3-methoxy-4-[(1-methylpiperidin-4-yl)oxy]-N-(thiophen-2-ylmethyl)benzamide

• ChemBase ID: 388529
• Molecular Formular: C21H28N2O4S
• Molecular Mass: 404.52302
• Monoisotopic Mass: 404.17697839
• SMILES: C(=O)(N(Cc1sccc1)CCO)c1cc(c(OC2CCN(CC2)C)cc1)OC
• Canonical SMILES: OCCN(C(=O)c1ccc(c(c1)OC)OC1CCN(CC1)C)Cc1cccs1
• InChI: InChI=1S/C21H28N2O4S/c1-22-9-7-17(8-10-22)27-19-6-5-16(14-20(19)26-2)21(25)23(11-12-24)15-18-4-3-13-28-18/h3-6,13-14,17,24H,7-12,15H2,1-2H3
• InChIKey: FFQGXENFJIFXSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-hydroxyethyl)-3-methoxy-4-[(1-methylpiperidin-4-yl)oxy]-N-(thiophen-2-ylmethyl)benzamide
• IUPAC Traditional name: N-(2-hydroxyethyl)-3-methoxy-4-[(1-methylpiperidin-4-yl)oxy]-N-(thiophen-2-ylmethyl)benzamide
• Synonyms: N-(2-hydroxyethyl)-3-methoxy-4-[(1-methyl-4-piperidinyl)oxy]-N-(2-thienylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.572907
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.899559
• LogD (pH = 7.4): 0.8600945
• Log P: 1.9299543
• Molar Refractivity: 111.1021 cm^3
• Polarizability: 42.61101 Å^3
• Polar Surface Area: 62.24 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: 1.77
• LOG S: -2.6
• Polar Surface Area: 62.24 Å^2
• Rotatable Bonds: 7