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

• ChemBase ID: 486100
• Molecular Formular: C20H28N4O2S
• Molecular Mass: 388.52692
• Monoisotopic Mass: 388.19329716
• SMILES: c1(N2CCC(Oc3cc(C(=O)N(CCN(C)C)C)ccc3)CC2)nccs1
• Canonical SMILES: CN(CCN(C(=O)c1cccc(c1)OC1CCN(CC1)c1nccs1)C)C
• InChI: InChI=1S/C20H28N4O2S/c1-22(2)12-13-23(3)19(25)16-5-4-6-18(15-16)26-17-7-10-24(11-8-17)20-21-9-14-27-20/h4-6,9,14-15,17H,7-8,10-13H2,1-3H3
• InChIKey: MTXQXFHDIFHFKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethylamino)ethyl]-N-methyl-3-{[1-(1,3-thiazol-2-yl)piperidin-4-yl]oxy}benzamide
• IUPAC Traditional name: N-[2-(dimethylamino)ethyl]-N-methyl-3-{[1-(1,3-thiazol-2-yl)piperidin-4-yl]oxy}benzamide
• Synonyms: N-[2-(dimethylamino)ethyl]-N-methyl-3-{[1-(1,3-thiazol-2-yl)piperidin-4-yl]oxy}benzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.4633068
• LogD (pH = 7.4): 1.2937765
• Log P: 2.3931806
• Molar Refractivity: 110.0434 cm^3
• Polarizability: 41.559216 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.51
• LOG S: -3.32
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 7