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

• ChemBase ID: 616215
• Molecular Formular: C22H29N3O4S
• Molecular Mass: 431.54836
• Monoisotopic Mass: 431.18787742
• SMILES: n1c(scc1CNC(=O)c1cc(OC2CCN(C(=O)C)CC2)c(cc1)OC)C(C)C
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)C(=O)C)C(=O)NCc1csc(n1)C(C)C
• InChI: InChI=1S/C22H29N3O4S/c1-14(2)22-24-17(13-30-22)12-23-21(27)16-5-6-19(28-4)20(11-16)29-18-7-9-25(10-8-18)15(3)26/h5-6,11,13-14,18H,7-10,12H2,1-4H3,(H,23,27)
• InChIKey: YWFANAAHAUMLDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.484748
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8166432
• LogD (pH = 7.4): 1.8172371
• Log P: 1.8172448
• Molar Refractivity: 115.6227 cm^3
• Polarizability: 44.426353 Å^3
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.14
• LOG S: -4.68
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 5