3-[(1-acetylpiperidin-4-yl)oxy]-4-methoxy-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzamide

• ChemBase ID: 820944
• Molecular Formular: C20H25N3O4S
• Molecular Mass: 403.4952
• Monoisotopic Mass: 403.1565773
• SMILES: n1c(csc1C)CNC(=O)c1cc(OC2CCN(C(=O)C)CC2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)C(=O)C)C(=O)NCc1csc(n1)C
• InChI: InChI=1S/C20H25N3O4S/c1-13-22-16(12-28-13)11-21-20(25)15-4-5-18(26-3)19(10-15)27-17-6-8-23(9-7-17)14(2)24/h4-5,10,12,17H,6-9,11H2,1-3H3,(H,21,25)
• InChIKey: NMUHVWSIRTXPOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1-acetylpiperidin-4-yl)oxy]-4-methoxy-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzamide
• IUPAC Traditional name: 3-[(1-acetylpiperidin-4-yl)oxy]-4-methoxy-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzamide
• Synonyms: 3-[(1-acetyl-4-piperidinyl)oxy]-4-methoxy-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.486591
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5727286
• LogD (pH = 7.4): 0.5737101
• Log P: 0.5737226
• Molar Refractivity: 106.4213 cm^3
• Polarizability: 40.76093 Å^3
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.21
• LOG S: -3.94
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 5