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

• ChemBase ID: 454328
• Molecular Formular: C21H29N3O3S
• Molecular Mass: 403.53826
• Monoisotopic Mass: 403.1929628
• SMILES: C(=O)(NC(c1nccs1)C)c1cc(OC2CCN(CC2)C(C)C)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)C(C)C)C(=O)NC(c1nccs1)C
• InChI: InChI=1S/C21H29N3O3S/c1-14(2)24-10-7-17(8-11-24)27-19-13-16(5-6-18(19)26-4)20(25)23-15(3)21-22-9-12-28-21/h5-6,9,12-15,17H,7-8,10-11H2,1-4H3,(H,23,25)
• InChIKey: HOQHZOWYMGLXON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-3-{[1-(propan-2-yl)piperidin-4-yl]oxy}-N-[1-(1,3-thiazol-2-yl)ethyl]benzamide
• IUPAC Traditional name: 3-[(1-isopropylpiperidin-4-yl)oxy]-4-methoxy-N-[1-(1,3-thiazol-2-yl)ethyl]benzamide
• Synonyms: 3-[(1-isopropyl-4-piperidinyl)oxy]-4-methoxy-N-[1-(1,3-thiazol-2-yl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.502854
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.6182718
• LogD (pH = 7.4): 0.9973644
• Log P: 2.5576053
• Molar Refractivity: 111.2199 cm^3
• Polarizability: 42.950768 Å^3
• Polar Surface Area: 63.69 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: 2.09
• LOG S: -4.21
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 5