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

• ChemBase ID: 433808
• Molecular Formular: C21H27N3O4S
• Molecular Mass: 417.52178
• Monoisotopic Mass: 417.17222736
• SMILES: C(=O)(N(C(c1nccs1)C)C)c1cc(OC2CCN(C(=O)C)CC2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)C(=O)C)C(=O)N(C(c1nccs1)C)C
• InChI: InChI=1S/C21H27N3O4S/c1-14(20-22-9-12-29-20)23(3)21(26)16-5-6-18(27-4)19(13-16)28-17-7-10-24(11-8-17)15(2)25/h5-6,9,12-14,17H,7-8,10-11H2,1-4H3
• InChIKey: BBKOHQGEXONARN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.2346255
• LogD (pH = 7.4): 1.2347907
• Log P: 1.2347927
• Molar Refractivity: 111.2204 cm^3
• Polarizability: 42.674263 Å^3
• Polar Surface Area: 71.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.004
• LOG S: -2.28
• Polar Surface Area: 71.97 Å^2
• Rotatable Bonds: 5